1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one

C13H15BrF3NO2 — CID 159239977

IUPAC1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one
SMILESCC(O)C(=O)Cc1c(F)cc(Br)cc1NC(C)C(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-6(13(16)17)18-11-4-8(14)3-10(15)9(11)5-12(20)7(2)19/h3-4,6-7,13,18-19H,5H2,1-2H3
InChIKeyHVUHMNUXAGTDCZ-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.15
Rot. Bonds6

About 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one

1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one (PubChem CID 159239977) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one
PubChem CID159239977
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one
SMILESCC(O)C(=O)Cc1c(F)cc(Br)cc1NC(C)C(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-6(13(16)17)18-11-4-8(14)3-10(15)9(11)5-12(20)7(2)19/h3-4,6-7,13,18-19H,5H2,1-2H3
InChIKeyHVUHMNUXAGTDCZ-UHFFFAOYSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-1-N-(1,1-difluoropropan-2-yl)-3-fluorobenzene-1,2-diamine
CID 146219796
4-bromo-2-fluoro-6-(propan-2-ylamino)benzamide
CID 178170984
5-bromo-N-(1,1-difluoropropan-2-yl)-4-fluoro-2-methylaniline
CID 107591486
4-bromo-N-(1,1-difluoropropan-2-yl)-5-fluoro-2-methylaniline
CID 102870136
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzamide
CID 102868551
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192
2-(4-bromo-2,6-difluoroanilino)-N-methylpropanamide
CID 65468033
3-(1,1-difluoropropan-2-ylamino)-5-fluoro-4-methylbenzamide
CID 102868880
3-(4-bromo-2-ethylanilino)butan-2-ol
CID 81292425
4-bromo-2-N-(1,1-difluoropropan-2-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 102868983
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl (3R)-3-(2-amino-5-bromo-3-fluoroanilino)butanoate
CID 150106289

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one?
The IUPAC name of 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one (CID 159239977) is 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one.
What is the SMILES notation for 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one?
The canonical SMILES for 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one is CC(O)C(=O)Cc1c(F)cc(Br)cc1NC(C)C(F)F.
What is the InChIKey of 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one?
The InChIKey is HVUHMNUXAGTDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-6(13(16)17)18-11-4-8(14)3-10(15)9(11)5-12(20)7(2)19/h3-4,6-7,13,18-19H,5H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one?
1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one has a molecular weight of 354.17 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1,1-difluoropropan-2-ylamino)-6-fluorophenyl]-3-hydroxybutan-2-one is sourced from PubChem (CID 159239977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).