1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one

C13H14BrF3O — CID 114329558

IUPAC1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
SMILESCc1cc(C(=O)CCCC(F)(F)F)cc(C)c1Br
InChIInChI=1S/C13H14BrF3O/c1-8-6-10(7-9(2)12(8)14)11(18)4-3-5-13(15,16)17/h6-7H,3-5H2,1-2H3
InChIKeyIAHDXBWUNHFUSA-UHFFFAOYSA-N
MW323.15 g/mol
LogP4.98
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one

1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one (PubChem CID 114329558) has the molecular formula C13H14BrF3O and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
PubChem CID114329558
Molecular FormulaC13H14BrF3O
Molecular Weight323.15 g/mol
Exact Mass322.02
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
SMILESCc1cc(C(=O)CCCC(F)(F)F)cc(C)c1Br
InChIInChI=1S/C13H14BrF3O/c1-8-6-10(7-9(2)12(8)14)11(18)4-3-5-13(15,16)17/h6-7H,3-5H2,1-2H3
InChIKeyIAHDXBWUNHFUSA-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 107502589
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
CID 14682895
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
1-(5-bromo-3-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 115515990
1-(4-bromo-3,5-dimethylphenyl)propan-1-one
CID 114329578
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
1-(4-bromo-3,5-dimethylphenyl)-2-(4-ethylphenyl)ethanone
CID 114329542
4-bromo-3-methyl-N-(4,4,4-trifluorobutyl)benzamide
CID 113339239
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 105106783

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one (CID 114329558) is 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one is Cc1cc(C(=O)CCCC(F)(F)F)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one?
The InChIKey is IAHDXBWUNHFUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O/c1-8-6-10(7-9(2)12(8)14)11(18)4-3-5-13(15,16)17/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one?
1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one has a molecular weight of 323.15 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 114329558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).