1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol

C14H18F3NO — CID 20572608

IUPAC1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO/c15-14(16,17)13(19)11-5-7-12(8-6-11)18-9-3-1-2-4-10-18/h5-8,13,19H,1-4,9-10H2
InChIKeyXGQUFWDMNISYBH-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.66
Rot. Bonds2

About 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol

1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol (PubChem CID 20572608) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol
PubChem CID20572608
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C14H18F3NO/c15-14(16,17)13(19)11-5-7-12(8-6-11)18-9-3-1-2-4-10-18/h5-8,13,19H,1-4,9-10H2
InChIKeyXGQUFWDMNISYBH-UHFFFAOYSA-N
XLogP3.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol 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 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol (CID 20572608) is 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(N2CCCCCC2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol?
The InChIKey is XGQUFWDMNISYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c15-14(16,17)13(19)11-5-7-12(8-6-11)18-9-3-1-2-4-10-18/h5-8,13,19H,1-4,9-10H2.
What are the key properties of 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol?
1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol has a molecular weight of 273.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 20572608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).