1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane

C72H98Cl3F11N2O9 — CID 161395003

IUPAC1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane
SMILESCC(C)(C)COc1cc(Cl)cc(OC(F)(F)F)c1.CC(C)(C)COc1cc(F)cc(C(F)(F)F)c1.CC(C)OCC12CC3CC(CC(C3)C1)C2.CC(C)Oc1cnc(OCC(F)(F)C(F)F)c(Cl)c1.CCOc1ncc(OC(C)C)cc1Cl.Cc1ccc(OCC(C)(C)C)cc1C
InChIInChI=1S/C14H24O.C13H20O.C12H14ClF3O2.C12H14F4O.C11H12ClF4NO2.C10H14ClNO2/c1-10(2)15-9-14-6-11-3-12(7-14)5-13(4-11)8-14;1-10-6-7-12(8-11(10)2)14-9-13(3,4)5;1-11(2,3)7-17-9-4-8(13)5-10(6-9)18-12(14,15)16;1-11(2,3)7-17-10-5-8(12(14,15)16)4-9(13)6-10;1-6(2)19-7-3-8(12)9(17-4-7)18-5-11(15,16)10(13)14;1-4-13-10-9(11)5-8(6-12-10)14-7(2)3/h10-13H,3-9H2,1-2H3;6-8H,9H2,1-5H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3;3-4,6,10H,5H2,1-2H3;5-7H,4H2,1-3H3
InChIKeyVTMFYULKVPTYDS-UHFFFAOYSA-N
MW1450.92 g/mol
LogP23.01
Rot. Bonds20

About 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane

1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane (PubChem CID 161395003) has the molecular formula C72H98Cl3F11N2O9 and a molecular weight of 1450.92 g/mol. Its IUPAC name is 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane.

Molecular Properties

Compound Name1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane
PubChem CID161395003
Molecular FormulaC72H98Cl3F11N2O9
Molecular Weight1450.92 g/mol
Exact Mass1448.62
IUPAC Name1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane
SMILESCC(C)(C)COc1cc(Cl)cc(OC(F)(F)F)c1.CC(C)(C)COc1cc(F)cc(C(F)(F)F)c1.CC(C)OCC12CC3CC(CC(C3)C1)C2.CC(C)Oc1cnc(OCC(F)(F)C(F)F)c(Cl)c1.CCOc1ncc(OC(C)C)cc1Cl.Cc1ccc(OCC(C)(C)C)cc1C
InChIInChI=1S/C14H24O.C13H20O.C12H14ClF3O2.C12H14F4O.C11H12ClF4NO2.C10H14ClNO2/c1-10(2)15-9-14-6-11-3-12(7-14)5-13(4-11)8-14;1-10-6-7-12(8-11(10)2)14-9-13(3,4)5;1-11(2,3)7-17-9-4-8(13)5-10(6-9)18-12(14,15)16;1-11(2,3)7-17-10-5-8(12(14,15)16)4-9(13)6-10;1-6(2)19-7-3-8(12)9(17-4-7)18-5-11(15,16)10(13)14;1-4-13-10-9(11)5-8(6-12-10)14-7(2)3/h10-13H,3-9H2,1-2H3;6-8H,9H2,1-5H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3;3-4,6,10H,5H2,1-2H3;5-7H,4H2,1-3H3
InChIKeyVTMFYULKVPTYDS-UHFFFAOYSA-N
XLogP23.01
TPSA108.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.92
LogP ≤ 523.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(2,2-dimethylpropoxy)-1-fluorobenzene;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;4-(2,2-dimethylpropoxy)-1,2-difluorobenzene;4-(2,2-dimethylpropoxy)-1,1-difluorocyclohexane;6-(2,2-dimethylpropoxy)-3,3-dimethyl-2,4-dihydro-1H-naphthalene;7-(2,2-dimethylpropoxy)-3,3-dimethyl-2,4-dihydro-1H-naphthalene;1-(2,2-dimethylpropoxy)-4-(trifluoromethyl)cyclohexane;(2-methylpropan-2-yl)oxymethylcyclohexane;6-[(2-methylpropan-2-yl)oxymethyl]spiro[2.5]octane
CID 157827694
3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;1,1-difluoro-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexane;4-(2,2-dimethylpropoxy)-1,2-difluorobenzene;4-(2,2-dimethylpropoxy)-1,1-difluorocyclohexane;6-(2,2-dimethylpropoxy)-3,3-dimethyl-2,4-dihydro-1H-naphthalene;7-(2,2-dimethylpropoxy)-3,3-dimethyl-2,4-dihydro-1H-naphthalene;1-(2,2-dimethylpropoxy)-4-(trifluoromethyl)cyclohexane;4-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]pyridazine;(2-methylpropan-2-yl)oxymethylcyclohexane;6-[(2-methylpropan-2-yl)oxymethyl]spiro[2.5]octane
CID 157911531
1-chloro-4-(2,2-dimethylpropoxy)-2-fluorobenzene;2-chloro-4-(2,2-dimethylpropoxy)-1-fluorobenzene;2-chloro-4-(2,2-dimethylpropoxy)-1-(2-methylpropoxy)benzene;3-chloro-5-(2,2-dimethylpropoxy)-2-(2-methylpropoxy)pyridine;2-chloro-4-(2,2-dimethylpropoxy)-1-(trifluoromethoxy)benzene;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;1,2-dichloro-4-(2,2-dimethylpropoxy)benzene;1,2-dichloro-4-[(2-methylpropan-2-yl)oxy]benzene;4-(2,2-dimethylpropoxy)-1,2-difluorobenzene;6-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;7-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;6-(2,2-dimethylpropoxy)-3,3-dimethyl-2,4-dihydro-1H-naphthalene;6-(2,2-dimethylpropoxy)-1,2,3,4-tetrahydronaphthalene;1-(2,2-dimethylpropoxy)-4-(trifluoromethyl)cyclohexane;(2-methylpropan-2-yl)oxymethylcyclohexane;1-(propan-2-yloxymethyl)adamantane
CID 158245836
1-Chloro-4-(2,2-dimethylpropoxy)-2-fluorobenzene;2-chloro-4-(2,2-dimethylpropoxy)-1-(2-methylpropoxy)benzene;3-chloro-5-(2,2-dimethylpropoxy)-2-(2-methylpropoxy)pyridine;2-chloro-4-(2,2-dimethylpropoxy)-1-(trifluoromethoxy)benzene;1,2-dichloro-4-(2,2-dimethylpropoxy)benzene;1,2-dichloro-4-[(2-methylpropan-2-yl)oxy]benzene;6-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;7-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;6-(2,2-dimethylpropoxy)-1,2,3,4-tetrahydronaphthalene;1-(propan-2-yloxymethyl)adamantane
CID 159139657
5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1,3-dichloro-5-(2,2-dimethylpropoxy)benzene;1-[(1S)-1-(3,5-dichlorophenyl)ethyl]-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]piperidine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-[(2-methylpropan-2-yl)oxymethyl]adamantane
CID 159533617
1-Chloro-4-(2,2-dimethylpropoxy)-2-fluorobenzene;2-chloro-4-(2,2-dimethylpropoxy)-1-(2-methylpropoxy)benzene;3-chloro-5-(2,2-dimethylpropoxy)-2-(2-methylpropoxy)pyridine;2-chloro-4-(2,2-dimethylpropoxy)-1-(trifluoromethoxy)benzene;1,2-dichloro-4-(2,2-dimethylpropoxy)benzene;1,2-dichloro-4-[(2-methylpropan-2-yl)oxy]benzene;6-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;7-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;6-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,4-tetrahydronaphthalene;1-(propan-2-yloxymethyl)adamantane
CID 159901592
CID 160575347
CID 160575347
5-Tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;4-tert-butyl-1,2-dimethylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene
CID 161236534
2-chloro-4-(2,2-dimethylpropoxy)-1-fluorobenzene;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;1,1-difluoro-4-[(2-methylpropan-2-yl)oxymethyl]cyclohexane;4-(2,2-dimethylpropoxy)-1,2-difluorobenzene;4-(2,2-dimethylpropoxy)-1,1-difluorocyclohexane;6-(2,2-dimethylpropoxy)-3,3-dimethyl-2,4-dihydro-1H-naphthalene;7-(2,2-dimethylpropoxy)-3,3-dimethyl-2,4-dihydro-1H-naphthalene;1-(2,2-dimethylpropoxy)-4-(trifluoromethyl)cyclohexane;4-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]-5-(trifluoromethyl)phenyl]pyridazine;(2-methylpropan-2-yl)oxymethylcyclohexane;6-[(2-methylpropan-2-yl)oxymethyl]spiro[2.5]octane
CID 161283822
1-Chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 161634868
1-Chloro-3-(4-methylphenoxy)benzene;1-chloro-4-(4-methylphenoxy)benzene;3-chloro-2-(4-methylphenoxy)-5-(trifluoromethyl)pyridine;1,2-dichloro-4-(4-methylphenoxy)benzene;1,3-dichloro-5-(4-methylphenoxy)benzene;1-fluoro-4-(4-methylphenoxy)benzene;1-methoxy-3-(4-methylphenoxy)benzene;1-methoxy-4-(4-methylphenoxy)benzene;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-(4-methylphenoxy)-3,5-bis(trifluoromethyl)benzene;2-(4-methylphenoxy)pyridine;3-(4-methylphenoxy)pyridine;4-(4-methylphenoxy)pyridine;1-methyl-4-[3-(trifluoromethyl)phenoxy]benzene;1-methyl-4-[4-(trifluoromethyl)phenoxy]benzene
CID 162196532
1-Chloro-4-(2,2-dimethylpropoxy)-2-fluorobenzene;2-chloro-4-(2,2-dimethylpropoxy)-1-fluorobenzene;2-chloro-4-(2,2-dimethylpropoxy)-1-(2-methylpropoxy)benzene;3-chloro-5-(2,2-dimethylpropoxy)-2-(2-methylpropoxy)pyridine;2-chloro-4-(2,2-dimethylpropoxy)-1-(trifluoromethoxy)benzene;1,2-dichloro-4-(2,2-dimethylpropoxy)benzene;1,2-dichloro-4-[(2-methylpropan-2-yl)oxy]benzene;6-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;7-(2,2-dimethylpropoxy)-2,2-dimethyl-3,4-dihydrochromene;6-(2,2-dimethylpropoxy)-1,2,3,4-tetrahydronaphthalene;1-(propan-2-yloxymethyl)adamantane
CID 162264369

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane?
The IUPAC name of 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane (CID 161395003) is 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane.
What is the SMILES notation for 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane?
The canonical SMILES for 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane is CC(C)(C)COc1cc(Cl)cc(OC(F)(F)F)c1.CC(C)(C)COc1cc(F)cc(C(F)(F)F)c1.CC(C)OCC12CC3CC(CC(C3)C1)C2.CC(C)Oc1cnc(OCC(F)(F)C(F)F)c(Cl)c1.CCOc1ncc(OC(C)C)cc1Cl.Cc1ccc(OCC(C)(C)C)cc1C.
What is the InChIKey of 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane?
The InChIKey is VTMFYULKVPTYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O.C13H20O.C12H14ClF3O2.C12H14F4O.C11H12ClF4NO2.C10H14ClNO2/c1-10(2)15-9-14-6-11-3-12(7-14)5-13(4-11)8-14;1-10-6-7-12(8-11(10)2)14-9-13(3,4)5;1-11(2,3)7-17-9-4-8(13)5-10(6-9)18-12(14,15)16;1-11(2,3)7-17-10-5-8(12(14,15)16)4-9(13)6-10;1-6(2)19-7-3-8(12)9(17-4-7)18-5-11(15,16)10(13)14;1-4-13-10-9(11)5-8(6-12-10)14-7(2)3/h10-13H,3-9H2,1-2H3;6-8H,9H2,1-5H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3;3-4,6,10H,5H2,1-2H3;5-7H,4H2,1-3H3.
What are the key properties of 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane?
1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane has a molecular weight of 1450.92 g/mol, XLogP of 23.01, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2-dimethylpropoxy)-5-(trifluoromethoxy)benzene;3-chloro-2-ethoxy-5-propan-2-yloxypyridine;3-chloro-5-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)pyridine;4-(2,2-dimethylpropoxy)-1,2-dimethylbenzene;1-(2,2-dimethylpropoxy)-3-fluoro-5-(trifluoromethyl)benzene;1-(propan-2-yloxymethyl)adamantane is sourced from PubChem (CID 161395003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).