4-(3,4-difluorophenyl)oxepan-4-ol

C12H14F2O2 — CID 65079366

IUPAC4-(3,4-difluorophenyl)oxepan-4-ol
SMILESOC1(c2ccc(F)c(F)c2)CCCOCC1
InChIInChI=1S/C12H14F2O2/c13-10-3-2-9(8-11(10)14)12(15)4-1-6-16-7-5-12/h2-3,8,15H,1,4-7H2
InChIKeyIDHSZGGDNWFLBA-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.35
Rot. Bonds1

About 4-(3,4-difluorophenyl)oxepan-4-ol

4-(3,4-difluorophenyl)oxepan-4-ol (PubChem CID 65079366) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)oxepan-4-ol.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)oxepan-4-ol
PubChem CID65079366
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4-(3,4-difluorophenyl)oxepan-4-ol
SMILESOC1(c2ccc(F)c(F)c2)CCCOCC1
InChIInChI=1S/C12H14F2O2/c13-10-3-2-9(8-11(10)14)12(15)4-1-6-16-7-5-12/h2-3,8,15H,1,4-7H2
InChIKeyIDHSZGGDNWFLBA-UHFFFAOYSA-N
XLogP2.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,4-difluorophenyl)oxepan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)oxepan-4-ol?
The IUPAC name of 4-(3,4-difluorophenyl)oxepan-4-ol (CID 65079366) is 4-(3,4-difluorophenyl)oxepan-4-ol.
What is the SMILES notation for 4-(3,4-difluorophenyl)oxepan-4-ol?
The canonical SMILES for 4-(3,4-difluorophenyl)oxepan-4-ol is OC1(c2ccc(F)c(F)c2)CCCOCC1.
What is the InChIKey of 4-(3,4-difluorophenyl)oxepan-4-ol?
The InChIKey is IDHSZGGDNWFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c13-10-3-2-9(8-11(10)14)12(15)4-1-6-16-7-5-12/h2-3,8,15H,1,4-7H2.
What are the key properties of 4-(3,4-difluorophenyl)oxepan-4-ol?
4-(3,4-difluorophenyl)oxepan-4-ol has a molecular weight of 228.24 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)oxepan-4-ol is sourced from PubChem (CID 65079366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).