4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one

C11H10F4O — CID 114347174

IUPAC4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one
SMILESCc1cc(F)ccc1CC(=O)CC(F)(F)F
InChIInChI=1S/C11H10F4O/c1-7-4-9(12)3-2-8(7)5-10(16)6-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyAVHMURTVPAXMQM-UHFFFAOYSA-N
MW234.19 g/mol
LogP3.20
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one

4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one (PubChem CID 114347174) has the molecular formula C11H10F4O and a molecular weight of 234.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one
PubChem CID114347174
Molecular FormulaC11H10F4O
Molecular Weight234.19 g/mol
Exact Mass234.07
IUPAC Name4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one
SMILESCc1cc(F)ccc1CC(=O)CC(F)(F)F
InChIInChI=1S/C11H10F4O/c1-7-4-9(12)3-2-8(7)5-10(16)6-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyAVHMURTVPAXMQM-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
CID 114347218
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-(dimethylamino)-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347298
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311604
4-(dimethylamino)-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347338
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 115812569
1-(cyclopropylamino)-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350364
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
1-cyclopropyl-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347164

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one (CID 114347174) is 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one is Cc1cc(F)ccc1CC(=O)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one?
The InChIKey is AVHMURTVPAXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O/c1-7-4-9(12)3-2-8(7)5-10(16)6-11(13,14)15/h2-4H,5-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one?
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one has a molecular weight of 234.19 g/mol, XLogP of 3.20, 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-(4-fluoro-2-methylphenyl)butan-2-one is sourced from PubChem (CID 114347174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).