3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one

C13H16ClFN2O — CID 55086968

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O/c14-10-7-9(4-5-11(10)15)8-17-12-3-1-2-6-16-13(12)18/h4-5,7,12,17H,1-3,6,8H2,(H,16,18)
InChIKeyQDZNKVVMFYQHHC-UHFFFAOYSA-N
MW270.73 g/mol
LogP2.24
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one

3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one (PubChem CID 55086968) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
PubChem CID55086968
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O/c14-10-7-9(4-5-11(10)15)8-17-12-3-1-2-6-16-13(12)18/h4-5,7,12,17H,1-3,6,8H2,(H,16,18)
InChIKeyQDZNKVVMFYQHHC-UHFFFAOYSA-N
XLogP2.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609
3-[(3-chloro-4-fluorophenyl)methylamino]piperidine-2,6-dione
CID 81146324
3-[(5-bromo-2-fluorophenyl)methylamino]azepan-2-one;hydrochloride
CID 47185904
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]azepan-2-one
CID 79831658
3-[(4-bromo-2-fluorophenyl)methylamino]azepan-2-one
CID 43688042
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
3-[[4-[(2-chlorophenyl)methylamino]phenyl]methylamino]azepan-2-one
CID 11371753
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one (CID 55086968) is 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one?
The InChIKey is QDZNKVVMFYQHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c14-10-7-9(4-5-11(10)15)8-17-12-3-1-2-6-16-13(12)18/h4-5,7,12,17H,1-3,6,8H2,(H,16,18).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one?
3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one has a molecular weight of 270.73 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]azepan-2-one is sourced from PubChem (CID 55086968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).