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

C10H7BrClF3O — CID 134616528

IUPAC1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C10H7BrClF3O/c11-5-7(16)4-6-2-1-3-8(12)9(6)10(13,14)15/h1-3H,4-5H2
InChIKeyKGHUTGTUUJGBSK-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.87
Rot. Bonds3

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

1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 134616528) has the molecular formula C10H7BrClF3O and a molecular weight of 315.52 g/mol. Its IUPAC name is 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one
PubChem CID134616528
Molecular FormulaC10H7BrClF3O
Molecular Weight315.52 g/mol
Exact Mass313.93
IUPAC Name1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cccc(Cl)c1C(F)(F)F
InChIInChI=1S/C10H7BrClF3O/c11-5-7(16)4-6-2-1-3-8(12)9(6)10(13,14)15/h1-3H,4-5H2
InChIKeyKGHUTGTUUJGBSK-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.87
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

1-bromo-3-[3-bromo-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616492
1-chloro-3-ethyl-2-(trifluoromethyl)benzene
CID 71072896
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
1-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
CID 134615525
1-bromo-3-(2-chloro-6-ethylphenyl)propan-2-one
CID 134616253
1-bromo-3-[2-chloro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 134616251
1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
CID 134616222
1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one
CID 118854801
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
1-bromo-3-(2-bromo-3-sulfanylphenyl)propan-2-one
CID 130934981
1-[3-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 118835917
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one (CID 134616528) is 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one is O=C(CBr)Cc1cccc(Cl)c1C(F)(F)F.
What is the InChIKey of 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is KGHUTGTUUJGBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O/c11-5-7(16)4-6-2-1-3-8(12)9(6)10(13,14)15/h1-3H,4-5H2.
What are the key properties of 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one?
1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 315.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 134616528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).