4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol

C37H34Cl2F6O2 — CID 159955697

IUPAC4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol
SMILESCOc1ccc(C2(c3ccccc3Cl)CCC(F)(F)CC2)cc1F.Oc1ccc(C2(c3ccccc3Cl)CCC(F)(F)CC2)cc1F
InChIInChI=1S/C19H18ClF3O.C18H16ClF3O/c1-24-17-7-6-13(12-16(17)21)18(8-10-19(22,23)11-9-18)14-4-2-3-5-15(14)20;19-14-4-2-1-3-13(14)17(7-9-18(21,22)10-8-17)12-5-6-16(23)15(20)11-12/h2-7,12H,8-11H2,1H3;1-6,11,23H,7-10H2
InChIKeyOCRLBQSJPPCILL-UHFFFAOYSA-N
MW695.57 g/mol
LogP11.66
Rot. Bonds5

About 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol

4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol (PubChem CID 159955697) has the molecular formula C37H34Cl2F6O2 and a molecular weight of 695.57 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol
PubChem CID159955697
Molecular FormulaC37H34Cl2F6O2
Molecular Weight695.57 g/mol
Exact Mass694.18
IUPAC Name4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol
SMILESCOc1ccc(C2(c3ccccc3Cl)CCC(F)(F)CC2)cc1F.Oc1ccc(C2(c3ccccc3Cl)CCC(F)(F)CC2)cc1F
InChIInChI=1S/C19H18ClF3O.C18H16ClF3O/c1-24-17-7-6-13(12-16(17)21)18(8-10-19(22,23)11-9-18)14-4-2-3-5-15(14)20;19-14-4-2-1-3-13(14)17(7-9-18(21,22)10-8-17)12-5-6-16(23)15(20)11-12/h2-7,12H,8-11H2,1H3;1-6,11,23H,7-10H2
InChIKeyOCRLBQSJPPCILL-UHFFFAOYSA-N
XLogP11.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.57
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-[4-Chloro-3-(trifluoromethyl)phenyl]-2-methoxyphenyl]adamantane
CID 162646238
4-(tert-Butyl)-4''-chloro-3'-(4-chlorophenyl)-6'-(4-methoxyphenyl)-5'-phenyl-4'-(4-(trifluoromethyl)phenyl)-1,1':2',1''-terphenyl
CID 86341881
4-[(Z)-1-(4-chlorophenyl)-2-(3-fluoro-4-methoxyphenyl)prop-1-enyl]phenol
CID 162640275
4-[(Z)-1-(4-chlorophenyl)-2-(4-fluoro-3-methoxyphenyl)prop-1-enyl]phenol
CID 162640320
(2-Chlorophenyl)-(2-fluoro-5-methoxyphenyl)-(4-fluorophenyl)methanol
CID 10689911
(2-Chlorophenyl)-(2-fluoro-3-methoxyphenyl)-(4-fluorophenyl)methanol
CID 10737275
1,2-Bis(4-chlorophenyl)-1,2-bis(2,3,5,6-tetrafluoro-4-methoxyphenyl)ethane-1,2-diol
CID 54038625
1,2-Bis(2,4-dichlorophenyl)-1,2-bis(2-fluoro-4-methoxyphenyl)ethane-1,2-diol
CID 54467960
1-Chloro-4-[4-[3-[4-[4-(difluoromethoxy)phenyl]phenyl]-3-(4-ethoxyphenyl)-2-(4-pentylphenyl)butyl]phenyl]-2-fluorobenzene
CID 57079591
1-chloro-2-[4-[(E)-3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]prop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
CID 58077436
1-chloro-2-[4-[(E)-3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 58077467
1-chloro-2-[4-[(E)-3-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-3,3-difluoroprop-1-enyl]-3,5-difluorophenyl]-3-fluoro-5-(4-pentylphenyl)benzene
CID 58077517

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol?
The IUPAC name of 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol (CID 159955697) is 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol?
The canonical SMILES for 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol is COc1ccc(C2(c3ccccc3Cl)CCC(F)(F)CC2)cc1F.Oc1ccc(C2(c3ccccc3Cl)CCC(F)(F)CC2)cc1F.
What is the InChIKey of 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol?
The InChIKey is OCRLBQSJPPCILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O.C18H16ClF3O/c1-24-17-7-6-13(12-16(17)21)18(8-10-19(22,23)11-9-18)14-4-2-3-5-15(14)20;19-14-4-2-1-3-13(14)17(7-9-18(21,22)10-8-17)12-5-6-16(23)15(20)11-12/h2-7,12H,8-11H2,1H3;1-6,11,23H,7-10H2.
What are the key properties of 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol?
4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol has a molecular weight of 695.57 g/mol, XLogP of 11.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluoro-1-methoxybenzene;4-[1-(2-chlorophenyl)-4,4-difluorocyclohexyl]-2-fluorophenol is sourced from PubChem (CID 159955697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).