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

C14H17F3N2O — CID 43199156

IUPAC3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-5-3-4-10(8-11)9-19-12-6-1-2-7-18-13(12)20/h3-5,8,12,19H,1-2,6-7,9H2,(H,18,20)
InChIKeyPAHZLJNSXZJOKV-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.46
Rot. Bonds3

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

3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one (PubChem CID 43199156) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
PubChem CID43199156
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c15-14(16,17)11-5-3-4-10(8-11)9-19-12-6-1-2-7-18-13(12)20/h3-5,8,12,19H,1-2,6-7,9H2,(H,18,20)
InChIKeyPAHZLJNSXZJOKV-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one (CID 43199156) is 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one is O=C1NCCCCC1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
The InChIKey is PAHZLJNSXZJOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c15-14(16,17)11-5-3-4-10(8-11)9-19-12-6-1-2-7-18-13(12)20/h3-5,8,12,19H,1-2,6-7,9H2,(H,18,20).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one?
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one has a molecular weight of 286.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one is sourced from PubChem (CID 43199156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).