4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one

C12H10F6O — CID 102752652

IUPAC4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H10F6O/c1-7-6-8(12(16,17)18)2-3-9(7)10(19)4-5-11(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyYLGYLGSISVMSOH-UHFFFAOYSA-N
MW284.20 g/mol
LogP4.54
Rot. Bonds3

About 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one

4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 102752652) has the molecular formula C12H10F6O and a molecular weight of 284.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID102752652
Molecular FormulaC12H10F6O
Molecular Weight284.20 g/mol
Exact Mass284.06
IUPAC Name4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H10F6O/c1-7-6-8(12(16,17)18)2-3-9(7)10(19)4-5-11(13,14)15/h2-3,6H,4-5H2,1H3
InChIKeyYLGYLGSISVMSOH-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 102756704
3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 102756961
4-amino-1-(4-tert-butyl-2-methylphenyl)-4-methylpentan-1-one
CID 116916617
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752505
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-2-ylethanone
CID 102752303
2-(3-bromophenyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752332
2-[1-(aminomethyl)cyclobutyl]-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102756919
4,4,4-trifluoro-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 113370093
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-3-ylethanone
CID 102752411

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one (CID 102752652) is 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one is Cc1cc(C(F)(F)F)ccc1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is YLGYLGSISVMSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O/c1-7-6-8(12(16,17)18)2-3-9(7)10(19)4-5-11(13,14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one?
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 284.20 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 102752652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).