5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane

C101H146Cl9F2N5O8 — CID 158890672

IUPAC5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane
SMILESCC(C)(C)COc1cc(Cl)cc(Cl)c1.CC(C)(C)COc1ccc(Cl)cc1C#N.CC(C)(C)OCC12CC3CC(CC(C3)C1)C2.CC(C)(C)O[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.CC(C)Oc1ncc(OC(C)(C)C)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COC(C)(C)C)CC1.Cc1cc(Cl)c(F)c(CN2CCC(F)(COC(C)C)CC2)c1
InChIInChI=1S/C18H27Cl2NO.C17H24ClF2NO.C16H23Cl2NO.C15H26O.C12H18ClNO2.C12H14ClNO.C11H14Cl2O/c1-13(15-9-16(19)11-17(20)10-15)21-7-5-14(6-8-21)12-22-18(2,3)4;1-12(2)22-11-17(20)4-6-21(7-5-17)10-14-8-13(3)9-15(18)16(14)19;1-16(2,3)20-12-6-5-9-19(10-12)11-13-14(17)7-4-8-15(13)18;1-14(2,3)16-10-15-7-11-4-12(8-15)6-13(5-11)9-15;1-8(2)15-11-10(13)6-9(7-14-11)16-12(3,4)5;1-12(2,3)8-15-11-5-4-10(13)6-9(11)7-14;1-11(2,3)7-14-10-5-8(12)4-9(13)6-10/h9-11,13-14H,5-8,12H2,1-4H3;8-9,12H,4-7,10-11H2,1-3H3;4,7-8,12H,5-6,9-11H2,1-3H3;11-13H,4-10H2,1-3H3;6-8H,1-5H3;4-6H,8H2,1-3H3;4-6H,7H2,1-3H3/t13-;;12-;;;;/m0.1..../s1
InChIKeyJEEOAMSBGDHCME-UDGKLZSNSA-N
MW1915.38 g/mol
LogP30.64
Rot. Bonds21

About 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane

5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane (PubChem CID 158890672) has the molecular formula C101H146Cl9F2N5O8 and a molecular weight of 1915.38 g/mol. Its IUPAC name is 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane.

Molecular Properties

Compound Name5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane
PubChem CID158890672
Molecular FormulaC101H146Cl9F2N5O8
Molecular Weight1915.38 g/mol
Exact Mass1909.83
IUPAC Name5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane
SMILESCC(C)(C)COc1cc(Cl)cc(Cl)c1.CC(C)(C)COc1ccc(Cl)cc1C#N.CC(C)(C)OCC12CC3CC(CC(C3)C1)C2.CC(C)(C)O[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.CC(C)Oc1ncc(OC(C)(C)C)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COC(C)(C)C)CC1.Cc1cc(Cl)c(F)c(CN2CCC(F)(COC(C)C)CC2)c1
InChIInChI=1S/C18H27Cl2NO.C17H24ClF2NO.C16H23Cl2NO.C15H26O.C12H18ClNO2.C12H14ClNO.C11H14Cl2O/c1-13(15-9-16(19)11-17(20)10-15)21-7-5-14(6-8-21)12-22-18(2,3)4;1-12(2)22-11-17(20)4-6-21(7-5-17)10-14-8-13(3)9-15(18)16(14)19;1-16(2,3)20-12-6-5-9-19(10-12)11-13-14(17)7-4-8-15(13)18;1-14(2,3)16-10-15-7-11-4-12(8-15)6-13(5-11)9-15;1-8(2)15-11-10(13)6-9(7-14-11)16-12(3,4)5;1-12(2,3)8-15-11-5-4-10(13)6-9(11)7-14;1-11(2,3)7-14-10-5-8(12)4-9(13)6-10/h9-11,13-14H,5-8,12H2,1-4H3;8-9,12H,4-7,10-11H2,1-3H3;4,7-8,12H,5-6,9-11H2,1-3H3;11-13H,4-10H2,1-3H3;6-8H,1-5H3;4-6H,8H2,1-3H3;4-6H,7H2,1-3H3/t13-;;12-;;;;/m0.1..../s1
InChIKeyJEEOAMSBGDHCME-UDGKLZSNSA-N
XLogP30.64
TPSA120.24 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.38
LogP ≤ 530.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane with MolForge

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Related Compounds

1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-ethoxypyridine;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;5-tert-butyl-3-chloro-2-(2,2,3,3-tetrafluoropropoxy)pyridine;1-tert-butyl-3-chloro-5-(trifluoromethoxy)benzene;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;4-tert-butyl-1,2-dimethylbenzene;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene
CID 158534811
5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)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-(propan-2-yloxymethyl)adamantane
CID 158864262
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
5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)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-methylpropan-2-yl)oxymethyl]adamantane;1-(propan-2-yloxymethyl)adamantane
CID 159632767
1-tert-butyladamantane;2-tert-butyl-5-chlorobenzonitrile;5-tert-butyl-3-chloro-2-propan-2-yloxypyridine;1-tert-butyl-3,5-dichlorobenzene;4-tert-butyl-1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidine;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-propan-2-ylpiperidine;(3R)-1-[(2,6-dichlorophenyl)methyl]-3-methylpiperidine;ethane
CID 157468038

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane?
The IUPAC name of 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane (CID 158890672) is 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane.
What is the SMILES notation for 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane?
The canonical SMILES for 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane is CC(C)(C)COc1cc(Cl)cc(Cl)c1.CC(C)(C)COc1ccc(Cl)cc1C#N.CC(C)(C)OCC12CC3CC(CC(C3)C1)C2.CC(C)(C)O[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1.CC(C)Oc1ncc(OC(C)(C)C)cc1Cl.C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COC(C)(C)C)CC1.Cc1cc(Cl)c(F)c(CN2CCC(F)(COC(C)C)CC2)c1.
What is the InChIKey of 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane?
The InChIKey is JEEOAMSBGDHCME-UDGKLZSNSA-N. The full InChI is InChI=1S/C18H27Cl2NO.C17H24ClF2NO.C16H23Cl2NO.C15H26O.C12H18ClNO2.C12H14ClNO.C11H14Cl2O/c1-13(15-9-16(19)11-17(20)10-15)21-7-5-14(6-8-21)12-22-18(2,3)4;1-12(2)22-11-17(20)4-6-21(7-5-17)10-14-8-13(3)9-15(18)16(14)19;1-16(2,3)20-12-6-5-9-19(10-12)11-13-14(17)7-4-8-15(13)18;1-14(2,3)16-10-15-7-11-4-12(8-15)6-13(5-11)9-15;1-8(2)15-11-10(13)6-9(7-14-11)16-12(3,4)5;1-12(2,3)8-15-11-5-4-10(13)6-9(11)7-14;1-11(2,3)7-14-10-5-8(12)4-9(13)6-10/h9-11,13-14H,5-8,12H2,1-4H3;8-9,12H,4-7,10-11H2,1-3H3;4,7-8,12H,5-6,9-11H2,1-3H3;11-13H,4-10H2,1-3H3;6-8H,1-5H3;4-6H,8H2,1-3H3;4-6H,7H2,1-3H3/t13-;;12-;;;;/m0.1..../s1.
What are the key properties of 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane?
5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane has a molecular weight of 1915.38 g/mol, XLogP of 30.64, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,2-dimethylpropoxy)benzonitrile;1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoro-4-(propan-2-yloxymethyl)piperidine;3-chloro-5-[(2-methylpropan-2-yl)oxy]-2-propan-2-yloxypyridine;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;1-[(2-methylpropan-2-yl)oxymethyl]adamantane is sourced from PubChem (CID 158890672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).