3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one

C14H18ClFN2O — CID 82888994

IUPAC3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one
SMILESCC(NC1CCCCNC1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O/c1-9(10-5-6-11(15)12(16)8-10)18-13-4-2-3-7-17-14(13)19/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,17,19)
InChIKeyNMOWBQDGKGEFDK-UHFFFAOYSA-N
MW284.76 g/mol
LogP2.80
Rot. Bonds3

About 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one

3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one (PubChem CID 82888994) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one
PubChem CID82888994
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one
SMILESCC(NC1CCCCNC1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFN2O/c1-9(10-5-6-11(15)12(16)8-10)18-13-4-2-3-7-17-14(13)19/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,17,19)
InChIKeyNMOWBQDGKGEFDK-UHFFFAOYSA-N
XLogP2.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,4-dichlorophenyl)ethylamino]azepan-2-one
CID 43234796
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]azepan-2-one
CID 81354601
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]azepan-2-one
CID 81360127
3-(1-naphthalen-2-ylethylamino)piperidin-2-one
CID 62092100
3-[1-(4-bromo-2-chlorophenyl)ethylamino]azepan-2-one
CID 82774186
3-[1-(4-methylsulfanylphenyl)ethylamino]piperidin-2-one
CID 62094294
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one
CID 103878453
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]piperidin-2-one
CID 62093203
3-(1-pyridin-4-ylethylamino)piperidin-2-one
CID 62094103
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83057984
3-[1-(4-methoxyphenyl)ethylamino]piperidin-2-one
CID 62092478

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one?
The IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one (CID 82888994) is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one is CC(NC1CCCCNC1=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one?
The InChIKey is NMOWBQDGKGEFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-9(10-5-6-11(15)12(16)8-10)18-13-4-2-3-7-17-14(13)19/h5-6,8-9,13,18H,2-4,7H2,1H3,(H,17,19).
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one?
3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one has a molecular weight of 284.76 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]azepan-2-one is sourced from PubChem (CID 82888994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).