2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol

C11H20F3NO — CID 165448191

IUPAC2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(CN1CCCCCC1)C(F)(F)F
InChIInChI=1S/C11H20F3NO/c1-2-10(16,11(12,13)14)9-15-7-5-3-4-6-8-15/h16H,2-9H2,1H3
InChIKeyVJCDUZRBOVWGPR-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.57
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol

2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 165448191) has the molecular formula C11H20F3NO and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol
PubChem CID165448191
Molecular FormulaC11H20F3NO
Molecular Weight239.28 g/mol
Exact Mass239.15
IUPAC Name2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol
SMILESCCC(O)(CN1CCCCCC1)C(F)(F)F
InChIInChI=1S/C11H20F3NO/c1-2-10(16,11(12,13)14)9-15-7-5-3-4-6-8-15/h16H,2-9H2,1H3
InChIKeyVJCDUZRBOVWGPR-UHFFFAOYSA-N
XLogP2.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol (CID 165448191) is 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol is CCC(O)(CN1CCCCCC1)C(F)(F)F.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is VJCDUZRBOVWGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO/c1-2-10(16,11(12,13)14)9-15-7-5-3-4-6-8-15/h16H,2-9H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol?
2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 239.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 165448191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).