2,2-difluoro-1-phenylmethoxyoctan-3-ol

C15H22F2O2 — CID 134846672

IUPAC2,2-difluoro-1-phenylmethoxyoctan-3-ol
SMILESCCCCCC(O)C(F)(F)COCc1ccccc1
InChIInChI=1S/C15H22F2O2/c1-2-3-5-10-14(18)15(16,17)12-19-11-13-8-6-4-7-9-13/h4,6-9,14,18H,2-3,5,10-12H2,1H3
InChIKeyUNOSDYXVHYCXCI-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.78
Rot. Bonds9

About 2,2-difluoro-1-phenylmethoxyoctan-3-ol

2,2-difluoro-1-phenylmethoxyoctan-3-ol (PubChem CID 134846672) has the molecular formula C15H22F2O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is 2,2-difluoro-1-phenylmethoxyoctan-3-ol.

Molecular Properties

Compound Name2,2-difluoro-1-phenylmethoxyoctan-3-ol
PubChem CID134846672
Molecular FormulaC15H22F2O2
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Name2,2-difluoro-1-phenylmethoxyoctan-3-ol
SMILESCCCCCC(O)C(F)(F)COCc1ccccc1
InChIInChI=1S/C15H22F2O2/c1-2-3-5-10-14(18)15(16,17)12-19-11-13-8-6-4-7-9-13/h4,6-9,14,18H,2-3,5,10-12H2,1H3
InChIKeyUNOSDYXVHYCXCI-UHFFFAOYSA-N
XLogP3.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-1-phenylmethoxyoctan-3-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 2,2-difluoro-1-phenylmethoxyoctan-3-ol?
The IUPAC name of 2,2-difluoro-1-phenylmethoxyoctan-3-ol (CID 134846672) is 2,2-difluoro-1-phenylmethoxyoctan-3-ol.
What is the SMILES notation for 2,2-difluoro-1-phenylmethoxyoctan-3-ol?
The canonical SMILES for 2,2-difluoro-1-phenylmethoxyoctan-3-ol is CCCCCC(O)C(F)(F)COCc1ccccc1.
What is the InChIKey of 2,2-difluoro-1-phenylmethoxyoctan-3-ol?
The InChIKey is UNOSDYXVHYCXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O2/c1-2-3-5-10-14(18)15(16,17)12-19-11-13-8-6-4-7-9-13/h4,6-9,14,18H,2-3,5,10-12H2,1H3.
What are the key properties of 2,2-difluoro-1-phenylmethoxyoctan-3-ol?
2,2-difluoro-1-phenylmethoxyoctan-3-ol has a molecular weight of 272.33 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-phenylmethoxyoctan-3-ol is sourced from PubChem (CID 134846672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).