1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one

C10H7BrF4O2 — CID 134616902

IUPAC1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF4O2/c11-5-8(16)4-6-3-7(12)1-2-9(6)17-10(13,14)15/h1-3H,4-5H2
InChIKeyCOLGKUMJWHCVCW-UHFFFAOYSA-N
MW315.06 g/mol
LogP3.23
Rot. Bonds4

About 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one

1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134616902) has the molecular formula C10H7BrF4O2 and a molecular weight of 315.06 g/mol. Its IUPAC name is 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134616902
Molecular FormulaC10H7BrF4O2
Molecular Weight315.06 g/mol
Exact Mass313.96
IUPAC Name1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(F)ccc1OC(F)(F)F
InChIInChI=1S/C10H7BrF4O2/c11-5-8(16)4-6-3-7(12)1-2-9(6)17-10(13,14)15/h1-3H,4-5H2
InChIKeyCOLGKUMJWHCVCW-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 53.23
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-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134617061
2-amino-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propanoic acid
CID 146676073
1-bromo-3-[4-(difluoromethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616694
1-bromo-3-(4-fluoro-2-hydroxyphenyl)propan-2-one
CID 130852101
1-bromo-3-[2-(difluoromethyl)-5-fluorophenyl]propan-2-one
CID 134616133
1-bromo-3-[4-(chloromethyl)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 134616674
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
1-bromo-3-[5-(difluoromethyl)-2-methoxyphenyl]propan-2-one
CID 134616858
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
2-bromo-1-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 119018750

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one (CID 134616902) is 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one is O=C(CBr)Cc1cc(F)ccc1OC(F)(F)F.
What is the InChIKey of 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is COLGKUMJWHCVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O2/c11-5-8(16)4-6-3-7(12)1-2-9(6)17-10(13,14)15/h1-3H,4-5H2.
What are the key properties of 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one?
1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 315.06 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134616902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).