2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one

C10H7BrClF3O — CID 134619070

IUPAC2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H7BrClF3O/c1-5(11)9(16)6-3-2-4-7(8(6)12)10(13,14)15/h2-5H,1H3
InChIKeyCSVUFXKWVHGDLW-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.32
Rot. Bonds2

About 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one

2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134619070) has the molecular formula C10H7BrClF3O and a molecular weight of 315.52 g/mol. Its IUPAC name is 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134619070
Molecular FormulaC10H7BrClF3O
Molecular Weight315.52 g/mol
Exact Mass313.93
IUPAC Name2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(Br)C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C10H7BrClF3O/c1-5(11)9(16)6-3-2-4-7(8(6)12)10(13,14)15/h2-5H,1H3
InChIKeyCSVUFXKWVHGDLW-UHFFFAOYSA-N
XLogP4.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[2-(hydroxymethyl)-3-(trifluoromethyl)phenyl]propan-1-one
CID 170838180
2-chloro-3-(trifluoromethyl)benzamide
CID 3861109
2-bromo-1-[2-iodo-6-(trifluoromethyl)phenyl]propan-1-one
CID 119002701
2-bromo-1-[3-chloro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 119012471
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
1-[2,3-bis(sulfanyl)phenyl]-2-bromopropan-1-one
CID 130981620
2-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one
CID 146009043
2-bromo-1-[5-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 134638067
2-bromo-1-[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619291
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
[2-chloro-3-(trifluoromethyl)phenyl]-(3-fluoro-5-methylphenyl)methanone
CID 174965122
1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
CID 130784586

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one (CID 134619070) is 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one is CC(Br)C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is CSVUFXKWVHGDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O/c1-5(11)9(16)6-3-2-4-7(8(6)12)10(13,14)15/h2-5H,1H3.
What are the key properties of 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one?
2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 315.52 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-chloro-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134619070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).