2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene

C61H82ClF9O8 — CID 158196683

IUPAC2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESCC(C)c1ccc(OCCOC(F)(F)F)c(F)c1.CCCOc1ccc(C(C)C)cc1OC.CCOCCOc1ccc(C(C)C)cc1Cl.COc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1OCC(F)(F)C(F)F
InChIInChI=1S/C13H19ClO2.C13H16F4O.C13H20O2.C12H14F4O2.C10H13FO/c1-4-15-7-8-16-13-6-5-11(10(2)3)9-12(13)14;1-8(2)10-4-5-11(9(3)6-10)18-7-13(16,17)12(14)15;1-5-8-15-12-7-6-11(10(2)3)9-13(12)14-4;1-8(2)9-3-4-11(10(13)7-9)17-5-6-18-12(14,15)16;1-7(2)8-4-5-9(11)10(6-8)12-3/h5-6,9-10H,4,7-8H2,1-3H3;4-6,8,12H,7H2,1-3H3;6-7,9-10H,5,8H2,1-4H3;3-4,7-8H,5-6H2,1-2H3;4-7H,1-3H3
InChIKeyGAKONISHIUNVPB-UHFFFAOYSA-N
MW1149.75 g/mol
LogP18.71
Rot. Bonds23

About 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene

2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene (PubChem CID 158196683) has the molecular formula C61H82ClF9O8 and a molecular weight of 1149.75 g/mol. Its IUPAC name is 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene.

Molecular Properties

Compound Name2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene
PubChem CID158196683
Molecular FormulaC61H82ClF9O8
Molecular Weight1149.75 g/mol
Exact Mass1148.56
IUPAC Name2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESCC(C)c1ccc(OCCOC(F)(F)F)c(F)c1.CCCOc1ccc(C(C)C)cc1OC.CCOCCOc1ccc(C(C)C)cc1Cl.COc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1OCC(F)(F)C(F)F
InChIInChI=1S/C13H19ClO2.C13H16F4O.C13H20O2.C12H14F4O2.C10H13FO/c1-4-15-7-8-16-13-6-5-11(10(2)3)9-12(13)14;1-8(2)10-4-5-11(9(3)6-10)18-7-13(16,17)12(14)15;1-5-8-15-12-7-6-11(10(2)3)9-13(12)14-4;1-8(2)9-3-4-11(10(13)7-9)17-5-6-18-12(14,15)16;1-7(2)8-4-5-9(11)10(6-8)12-3/h5-6,9-10H,4,7-8H2,1-3H3;4-6,8,12H,7H2,1-3H3;6-7,9-10H,5,8H2,1-4H3;3-4,7-8H,5-6H2,1-2H3;4-7H,1-3H3
InChIKeyGAKONISHIUNVPB-UHFFFAOYSA-N
XLogP18.71
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.75
LogP ≤ 518.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene with MolForge

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Related Compounds

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1-Chloro-5-[4-(4,4-difluorobut-3-enyl)phenyl]-2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-difluoromethoxy]-3-fluorobenzene
CID 89475883
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CID 89475884
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2-Chloro-4-[3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1-(4-fluoro-3-phenoxyphenyl)-3-methylbutan-2-yl]oxy-4-(4-fluoro-3-phenoxyphenyl)-2-methylbutan-2-yl]-1-propan-2-yloxybenzene
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene?
The IUPAC name of 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene (CID 158196683) is 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene.
What is the SMILES notation for 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene?
The canonical SMILES for 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene is CC(C)c1ccc(OCCOC(F)(F)F)c(F)c1.CCCOc1ccc(C(C)C)cc1OC.CCOCCOc1ccc(C(C)C)cc1Cl.COc1cc(C(C)C)ccc1F.Cc1cc(C(C)C)ccc1OCC(F)(F)C(F)F.
What is the InChIKey of 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene?
The InChIKey is GAKONISHIUNVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2.C13H16F4O.C13H20O2.C12H14F4O2.C10H13FO/c1-4-15-7-8-16-13-6-5-11(10(2)3)9-12(13)14;1-8(2)10-4-5-11(9(3)6-10)18-7-13(16,17)12(14)15;1-5-8-15-12-7-6-11(10(2)3)9-13(12)14-4;1-8(2)9-3-4-11(10(13)7-9)17-5-6-18-12(14,15)16;1-7(2)8-4-5-9(11)10(6-8)12-3/h5-6,9-10H,4,7-8H2,1-3H3;4-6,8,12H,7H2,1-3H3;6-7,9-10H,5,8H2,1-4H3;3-4,7-8H,5-6H2,1-2H3;4-7H,1-3H3.
What are the key properties of 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene?
2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene has a molecular weight of 1149.75 g/mol, XLogP of 18.71, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-ethoxyethoxy)-4-propan-2-ylbenzene;1-fluoro-2-methoxy-4-propan-2-ylbenzene;2-fluoro-4-propan-2-yl-1-[2-(trifluoromethoxy)ethoxy]benzene;2-methoxy-4-propan-2-yl-1-propoxybenzene;2-methyl-4-propan-2-yl-1-(2,2,3,3-tetrafluoropropoxy)benzene is sourced from PubChem (CID 158196683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).