1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol

C16H22F2O — CID 107449890

IUPAC1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCCC(O)(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2O/c1-11(2)13-4-3-7-16(19,10-13)9-12-5-6-14(17)15(18)8-12/h5-6,8,11,13,19H,3-4,7,9-10H2,1-2H3
InChIKeySXGXWJXDURURCC-UHFFFAOYSA-N
MW268.35 g/mol
LogP4.08
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol

1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol (PubChem CID 107449890) has the molecular formula C16H22F2O and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
PubChem CID107449890
Molecular FormulaC16H22F2O
Molecular Weight268.35 g/mol
Exact Mass268.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCCC(O)(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H22F2O/c1-11(2)13-4-3-7-16(19,10-13)9-12-5-6-14(17)15(18)8-12/h5-6,8,11,13,19H,3-4,7,9-10H2,1-2H3
InChIKeySXGXWJXDURURCC-UHFFFAOYSA-N
XLogP4.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol (CID 107449890) is 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol is CC(C)C1CCCC(O)(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol?
The InChIKey is SXGXWJXDURURCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O/c1-11(2)13-4-3-7-16(19,10-13)9-12-5-6-14(17)15(18)8-12/h5-6,8,11,13,19H,3-4,7,9-10H2,1-2H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol?
1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol has a molecular weight of 268.35 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 107449890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).