1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

C11H7BrF6O — CID 103311369

IUPAC1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(Cc1ccc(Br)cc1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BrF6O/c12-7-3-1-6(2-4-7)5-8(19)9(10(13,14)15)11(16,17)18/h1-4,9H,5H2
InChIKeyZNBOBYBVRXDDJT-UHFFFAOYSA-N
MW349.07 g/mol
LogP4.30
Rot. Bonds3

About 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one

1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (PubChem CID 103311369) has the molecular formula C11H7BrF6O and a molecular weight of 349.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
PubChem CID103311369
Molecular FormulaC11H7BrF6O
Molecular Weight349.07 g/mol
Exact Mass347.96
IUPAC Name1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
SMILESO=C(Cc1ccc(Br)cc1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7BrF6O/c12-7-3-1-6(2-4-7)5-8(19)9(10(13,14)15)11(16,17)18/h1-4,9H,5H2
InChIKeyZNBOBYBVRXDDJT-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one (CID 103311369) is 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is O=C(Cc1ccc(Br)cc1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
The InChIKey is ZNBOBYBVRXDDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF6O/c12-7-3-1-6(2-4-7)5-8(19)9(10(13,14)15)11(16,17)18/h1-4,9H,5H2.
What are the key properties of 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one?
1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one has a molecular weight of 349.07 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).