1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone

C9H4BrF5O — CID 130137126

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone
SMILESO=C(c1ccc(Br)c(C(F)(F)F)c1)C(F)F
InChIInChI=1S/C9H4BrF5O/c10-6-2-1-4(7(16)8(11)12)3-5(6)9(13,14)15/h1-3,8H
InChIKeyLEINLBHQTAORDP-UHFFFAOYSA-N
MW303.02 g/mol
LogP3.92
Rot. Bonds2

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone

1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone (PubChem CID 130137126) has the molecular formula C9H4BrF5O and a molecular weight of 303.02 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone
PubChem CID130137126
Molecular FormulaC9H4BrF5O
Molecular Weight303.02 g/mol
Exact Mass301.94
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone
SMILESO=C(c1ccc(Br)c(C(F)(F)F)c1)C(F)F
InChIInChI=1S/C9H4BrF5O/c10-6-2-1-4(7(16)8(11)12)3-5(6)9(13,14)15/h1-3,8H
InChIKeyLEINLBHQTAORDP-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.02
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone 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

ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 114982493
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
4-bromo-N-methyl-N-(2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 81449756
N-(1-amino-1-oxopropan-2-yl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81448480
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180672
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
1-[4-bromo-3-(trifluoromethyl)phenyl]pent-4-yn-1-one
CID 114972846
4-bromo-3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 103808061
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-bromo-N-(1-methylcyclopropyl)-3-(trifluoromethyl)benzamide
CID 113264596

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone (CID 130137126) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone is O=C(c1ccc(Br)c(C(F)(F)F)c1)C(F)F.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone?
The InChIKey is LEINLBHQTAORDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5O/c10-6-2-1-4(7(16)8(11)12)3-5(6)9(13,14)15/h1-3,8H.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone?
1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone has a molecular weight of 303.02 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-2,2-difluoroethanone is sourced from PubChem (CID 130137126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).