4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one

C13H14F4N2O — CID 63905394

IUPAC4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one
SMILESO=C1CC(Nc2ccc(F)c(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C13H14F4N2O/c14-11-4-3-9(6-10(11)13(15,16)17)19-8-2-1-5-18-12(20)7-8/h3-4,6,8,19H,1-2,5,7H2,(H,18,20)
InChIKeyCJNAPKGIDKGJJG-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.93
Rot. Bonds2

About 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one

4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one (PubChem CID 63905394) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one.

Molecular Properties

Compound Name4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one
PubChem CID63905394
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one
SMILESO=C1CC(Nc2ccc(F)c(C(F)(F)F)c2)CCCN1
InChIInChI=1S/C13H14F4N2O/c14-11-4-3-9(6-10(11)13(15,16)17)19-8-2-1-5-18-12(20)7-8/h3-4,6,8,19H,1-2,5,7H2,(H,18,20)
InChIKeyCJNAPKGIDKGJJG-UHFFFAOYSA-N
XLogP2.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one?
The IUPAC name of 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one (CID 63905394) is 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one.
What is the SMILES notation for 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one?
The canonical SMILES for 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one is O=C1CC(Nc2ccc(F)c(C(F)(F)F)c2)CCCN1.
What is the InChIKey of 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one?
The InChIKey is CJNAPKGIDKGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c14-11-4-3-9(6-10(11)13(15,16)17)19-8-2-1-5-18-12(20)7-8/h3-4,6,8,19H,1-2,5,7H2,(H,18,20).
What are the key properties of 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one?
4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one has a molecular weight of 290.26 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one is sourced from PubChem (CID 63905394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).