3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one

C12H12BrF3N2O — CID 107286185

IUPAC3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one
SMILESO=C1NCCCC1Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N2O/c13-7-3-4-8(12(14,15)16)10(6-7)18-9-2-1-5-17-11(9)19/h3-4,6,9,18H,1-2,5H2,(H,17,19)
InChIKeyKMTIXBFWWJMYAM-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.16
Rot. Bonds2

About 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one

3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one (PubChem CID 107286185) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one.

Molecular Properties

Compound Name3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one
PubChem CID107286185
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one
SMILESO=C1NCCCC1Nc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N2O/c13-7-3-4-8(12(14,15)16)10(6-7)18-9-2-1-5-17-11(9)19/h3-4,6,9,18H,1-2,5H2,(H,17,19)
InChIKeyKMTIXBFWWJMYAM-UHFFFAOYSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-2-(trifluoromethyl)anilino]piperidine-2,6-dione
CID 107286372
3-(5-bromo-2-iodoanilino)azepan-2-one
CID 114260319
3-(4-bromo-2-ethylanilino)azepan-2-one
CID 81292544
N-[5-bromo-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107286818
3-[4-(trifluoromethyl)anilino]piperidin-2-one
CID 62648784
4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62093476
4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
CID 107286948
N-[5-bromo-2-(trifluoromethyl)phenyl]-2-methylpiperidin-4-amine
CID 107287024
2-[(2-oxopiperidin-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 62093477
3-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]amino]piperidin-2-one
CID 106747635
3-(4-amino-2-bromo-5-methylanilino)piperidin-2-one
CID 114048233
4-bromo-2-fluoro-N-(2-oxopiperidin-3-yl)benzenesulfonamide
CID 116528562

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one?
The IUPAC name of 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one (CID 107286185) is 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one.
What is the SMILES notation for 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one?
The canonical SMILES for 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one is O=C1NCCCC1Nc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one?
The InChIKey is KMTIXBFWWJMYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c13-7-3-4-8(12(14,15)16)10(6-7)18-9-2-1-5-17-11(9)19/h3-4,6,9,18H,1-2,5H2,(H,17,19).
What are the key properties of 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one?
3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one has a molecular weight of 337.14 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one is sourced from PubChem (CID 107286185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).