3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one

C9H5BrF4O — CID 62963334

IUPAC3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C9H5BrF4O/c10-6-2-1-5(7(11)4-6)3-8(15)9(12,13)14/h1-2,4H,3H2
InChIKeyHTZUHVSQIRFRQU-UHFFFAOYSA-N
MW285.03 g/mol
LogP3.26
Rot. Bonds2

About 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one

3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one (PubChem CID 62963334) has the molecular formula C9H5BrF4O and a molecular weight of 285.03 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
PubChem CID62963334
Molecular FormulaC9H5BrF4O
Molecular Weight285.03 g/mol
Exact Mass283.95
IUPAC Name3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C9H5BrF4O/c10-6-2-1-5(7(11)4-6)3-8(15)9(12,13)14/h1-2,4H,3H2
InChIKeyHTZUHVSQIRFRQU-UHFFFAOYSA-N
XLogP3.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.03
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one (CID 62963334) is 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one is O=C(Cc1ccc(Br)cc1F)C(F)(F)F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one?
The InChIKey is HTZUHVSQIRFRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF4O/c10-6-2-1-5(7(11)4-6)3-8(15)9(12,13)14/h1-2,4H,3H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one?
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one has a molecular weight of 285.03 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 62963334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).