3,3,4-trifluoroazepan-2-one

C6H8F3NO — CID 21427944

IUPAC3,3,4-trifluoroazepan-2-one
SMILESO=C1NCCCC(F)C1(F)F
InChIInChI=1S/C6H8F3NO/c7-4-2-1-3-10-5(11)6(4,8)9/h4H,1-3H2,(H,10,11)
InChIKeyKBXIXAMCPRWHBT-UHFFFAOYSA-N
MW167.13 g/mol
LogP0.87
Rot. Bonds

About 3,3,4-trifluoroazepan-2-one

3,3,4-trifluoroazepan-2-one (PubChem CID 21427944) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 3,3,4-trifluoroazepan-2-one.

Molecular Properties

Compound Name3,3,4-trifluoroazepan-2-one
PubChem CID21427944
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name3,3,4-trifluoroazepan-2-one
SMILESO=C1NCCCC(F)C1(F)F
InChIInChI=1S/C6H8F3NO/c7-4-2-1-3-10-5(11)6(4,8)9/h4H,1-3H2,(H,10,11)
InChIKeyKBXIXAMCPRWHBT-UHFFFAOYSA-N
XLogP0.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trifluoroazepan-2-one?
The IUPAC name of 3,3,4-trifluoroazepan-2-one (CID 21427944) is 3,3,4-trifluoroazepan-2-one.
What is the SMILES notation for 3,3,4-trifluoroazepan-2-one?
The canonical SMILES for 3,3,4-trifluoroazepan-2-one is O=C1NCCCC(F)C1(F)F.
What is the InChIKey of 3,3,4-trifluoroazepan-2-one?
The InChIKey is KBXIXAMCPRWHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c7-4-2-1-3-10-5(11)6(4,8)9/h4H,1-3H2,(H,10,11).
What are the key properties of 3,3,4-trifluoroazepan-2-one?
3,3,4-trifluoroazepan-2-one has a molecular weight of 167.13 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trifluoroazepan-2-one is sourced from PubChem (CID 21427944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).