1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one

C10H7BrClF3O2 — CID 134616227

IUPAC1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C10H7BrClF3O2/c11-5-7(16)3-6-1-2-8(4-9(6)12)17-10(13,14)15/h1-2,4H,3,5H2
InChIKeyXQIUSQIADJCLHD-UHFFFAOYSA-N
MW331.52 g/mol
LogP3.75
Rot. Bonds4

About 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134616227) has the molecular formula C10H7BrClF3O2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134616227
Molecular FormulaC10H7BrClF3O2
Molecular Weight331.52 g/mol
Exact Mass329.93
IUPAC Name1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C10H7BrClF3O2/c11-5-7(16)3-6-1-2-8(4-9(6)12)17-10(13,14)15/h1-2,4H,3,5H2
InChIKeyXQIUSQIADJCLHD-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(chloromethyl)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616058
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616902
1-bromo-3-[4-(chloromethyl)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 134616674
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
2-[2-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
CID 166132507
1-chloro-3-[2-methylsulfanyl-4-(trifluoromethoxy)phenyl]propan-2-one
CID 170836527
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
1-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methylpropan-1-one
CID 146009854

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one (CID 134616227) is 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one is O=C(CBr)Cc1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is XQIUSQIADJCLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O2/c11-5-7(16)3-6-1-2-8(4-9(6)12)17-10(13,14)15/h1-2,4H,3,5H2.
What are the key properties of 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 331.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134616227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).