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

C12H9F7O — CID 103311604

IUPAC4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
SMILESCc1cc(F)ccc1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F7O/c1-6-4-8(13)3-2-7(6)5-9(20)10(11(14,15)16)12(17,18)19/h2-4,10H,5H2,1H3
InChIKeyYORBUXNADSUROF-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.99
Rot. Bonds3

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

4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311604) has the molecular formula C12H9F7O and a molecular weight of 302.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311604
Molecular FormulaC12H9F7O
Molecular Weight302.19 g/mol
Exact Mass302.05
IUPAC Name4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
SMILESCc1cc(F)ccc1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F7O/c1-6-4-8(13)3-2-7(6)5-9(20)10(11(14,15)16)12(17,18)19/h2-4,10H,5H2,1H3
InChIKeyYORBUXNADSUROF-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
CID 114347367
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347174
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
CID 114347218
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
1-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-methoxypropan-2-one
CID 114347373
1-(dimethylamino)-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347298
1-cyclopropyl-1-ethoxy-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347374

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one (CID 103311604) is 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one is Cc1cc(F)ccc1CC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is YORBUXNADSUROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O/c1-6-4-8(13)3-2-7(6)5-9(20)10(11(14,15)16)12(17,18)19/h2-4,10H,5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 302.19 g/mol, XLogP of 3.99, 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)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).