1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol

C20H23ClF2O — CID 70690999

IUPAC1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol
SMILESCCCCCCCC(O)(c1cccc(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23ClF2O/c1-2-3-4-5-6-12-20(24,15-8-7-9-17(21)13-15)16-10-11-18(22)19(23)14-16/h7-11,13-14,24H,2-6,12H2,1H3
InChIKeyXFWWDCHNVZATEO-UHFFFAOYSA-N
MW352.85 g/mol
LogP6.21
Rot. Bonds8

About 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol

1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol (PubChem CID 70690999) has the molecular formula C20H23ClF2O and a molecular weight of 352.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol
PubChem CID70690999
Molecular FormulaC20H23ClF2O
Molecular Weight352.85 g/mol
Exact Mass352.14
IUPAC Name1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol
SMILESCCCCCCCC(O)(c1cccc(Cl)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H23ClF2O/c1-2-3-4-5-6-12-20(24,15-8-7-9-17(21)13-15)16-10-11-18(22)19(23)14-16/h7-11,13-14,24H,2-6,12H2,1H3
InChIKeyXFWWDCHNVZATEO-UHFFFAOYSA-N
XLogP6.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.85
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol?
The IUPAC name of 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol (CID 70690999) is 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol.
What is the SMILES notation for 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol?
The canonical SMILES for 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol is CCCCCCCC(O)(c1cccc(Cl)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol?
The InChIKey is XFWWDCHNVZATEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2O/c1-2-3-4-5-6-12-20(24,15-8-7-9-17(21)13-15)16-10-11-18(22)19(23)14-16/h7-11,13-14,24H,2-6,12H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol?
1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol has a molecular weight of 352.85 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1-(3,4-difluorophenyl)octan-1-ol is sourced from PubChem (CID 70690999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).