3-(4-fluoroanilino)azepan-2-one

C12H15FN2O — CID 42940986

IUPAC3-(4-fluoroanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O/c13-9-4-6-10(7-5-9)15-11-3-1-2-8-14-12(11)16/h4-7,11,15H,1-3,8H2,(H,14,16)
InChIKeyIZQRPOIPQSOFBX-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.91
Rot. Bonds2

About 3-(4-fluoroanilino)azepan-2-one

3-(4-fluoroanilino)azepan-2-one (PubChem CID 42940986) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(4-fluoroanilino)azepan-2-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)azepan-2-one
PubChem CID42940986
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name3-(4-fluoroanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1ccc(F)cc1
InChIInChI=1S/C12H15FN2O/c13-9-4-6-10(7-5-9)15-11-3-1-2-8-14-12(11)16/h4-7,11,15H,1-3,8H2,(H,14,16)
InChIKeyIZQRPOIPQSOFBX-UHFFFAOYSA-N
XLogP1.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(trifluoromethyl)anilino]piperidin-2-one
CID 62648784
3-[4-(4-bromophenoxy)anilino]azepan-2-one
CID 42891571
(3R)-3-[4-(2,2,2-trifluoroethoxy)anilino]azepan-2-one
CID 51982995
3-(3,5-dichloroanilino)azepan-2-one
CID 43199170
3-(4-ethoxy-3-fluoroanilino)azepan-2-one
CID 115589008
3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]azepan-2-one
CID 81347826
3-(2,6-difluoro-3-methylanilino)azepan-2-one
CID 82818891
3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
3-[(1-methylpyrazol-4-yl)amino]azepan-2-one
CID 79770473
3-(2-bromo-4,6-difluoroanilino)azepan-2-one
CID 43168313
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)azepan-2-one?
The IUPAC name of 3-(4-fluoroanilino)azepan-2-one (CID 42940986) is 3-(4-fluoroanilino)azepan-2-one.
What is the SMILES notation for 3-(4-fluoroanilino)azepan-2-one?
The canonical SMILES for 3-(4-fluoroanilino)azepan-2-one is O=C1NCCCCC1Nc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluoroanilino)azepan-2-one?
The InChIKey is IZQRPOIPQSOFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c13-9-4-6-10(7-5-9)15-11-3-1-2-8-14-12(11)16/h4-7,11,15H,1-3,8H2,(H,14,16).
What are the key properties of 3-(4-fluoroanilino)azepan-2-one?
3-(4-fluoroanilino)azepan-2-one has a molecular weight of 222.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)azepan-2-one is sourced from PubChem (CID 42940986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).