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

C14H16F4N2O — CID 112732481

IUPAC3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H16F4N2O/c15-10-5-4-9(11(7-10)14(16,17)18)8-20-12-3-1-2-6-19-13(12)21/h4-5,7,12,20H,1-3,6,8H2,(H,19,21)
InChIKeyYYFQZWMGOBMIAU-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.60
Rot. Bonds3

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

3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one (PubChem CID 112732481) has the molecular formula C14H16F4N2O and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
PubChem CID112732481
Molecular FormulaC14H16F4N2O
Molecular Weight304.29 g/mol
Exact Mass304.12
IUPAC Name3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C14H16F4N2O/c15-10-5-4-9(11(7-10)14(16,17)18)8-20-12-3-1-2-6-19-13(12)21/h4-5,7,12,20H,1-3,6,8H2,(H,19,21)
InChIKeyYYFQZWMGOBMIAU-UHFFFAOYSA-N
XLogP2.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
The IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one (CID 112732481) is 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
The InChIKey is YYFQZWMGOBMIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N2O/c15-10-5-4-9(11(7-10)14(16,17)18)8-20-12-3-1-2-6-19-13(12)21/h4-5,7,12,20H,1-3,6,8H2,(H,19,21).
What are the key properties of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one has a molecular weight of 304.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one is sourced from PubChem (CID 112732481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).