3-(trifluoromethyl)azepin-3-ol

C7H6F3NO — CID 174934689

IUPAC3-(trifluoromethyl)azepin-3-ol
SMILESOC1(C(F)(F)F)C=CC=CN=C1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)6(12)3-1-2-4-11-5-6/h1-5,12H
InChIKeyDNXZYDZNIPPILJ-UHFFFAOYSA-N
MW177.12 g/mol
LogP1.43
Rot. Bonds

About 3-(trifluoromethyl)azepin-3-ol

3-(trifluoromethyl)azepin-3-ol (PubChem CID 174934689) has the molecular formula C7H6F3NO and a molecular weight of 177.12 g/mol. Its IUPAC name is 3-(trifluoromethyl)azepin-3-ol.

Molecular Properties

Compound Name3-(trifluoromethyl)azepin-3-ol
PubChem CID174934689
Molecular FormulaC7H6F3NO
Molecular Weight177.12 g/mol
Exact Mass177.04
IUPAC Name3-(trifluoromethyl)azepin-3-ol
SMILESOC1(C(F)(F)F)C=CC=CN=C1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)6(12)3-1-2-4-11-5-6/h1-5,12H
InChIKeyDNXZYDZNIPPILJ-UHFFFAOYSA-N
XLogP1.43
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)azepin-3-ol?
The IUPAC name of 3-(trifluoromethyl)azepin-3-ol (CID 174934689) is 3-(trifluoromethyl)azepin-3-ol.
What is the SMILES notation for 3-(trifluoromethyl)azepin-3-ol?
The canonical SMILES for 3-(trifluoromethyl)azepin-3-ol is OC1(C(F)(F)F)C=CC=CN=C1.
What is the InChIKey of 3-(trifluoromethyl)azepin-3-ol?
The InChIKey is DNXZYDZNIPPILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)6(12)3-1-2-4-11-5-6/h1-5,12H.
What are the key properties of 3-(trifluoromethyl)azepin-3-ol?
3-(trifluoromethyl)azepin-3-ol has a molecular weight of 177.12 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)azepin-3-ol is sourced from PubChem (CID 174934689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).