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

C12H10F6O2 — CID 103311417

IUPAC4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
SMILESCOc1cccc(CC(=O)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-20-8-4-2-3-7(5-8)6-9(19)10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3
InChIKeyYUQMVFIXYJOULZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.55
Rot. Bonds4

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

4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311417) has the molecular formula C12H10F6O2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311417
Molecular FormulaC12H10F6O2
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one
SMILESCOc1cccc(CC(=O)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H10F6O2/c1-20-8-4-2-3-7(5-8)6-9(19)10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3
InChIKeyYUQMVFIXYJOULZ-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
3-hydroxy-1-(3-methoxyphenyl)-4-methylpentan-2-one
CID 103455228
N-(1-bromopropan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 114310600
2-(3-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 61078244
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
1-(3,5-difluorophenyl)-3-(3-methoxyphenyl)propan-2-one
CID 62620261
2-(3-methoxyphenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799670
1-ethoxy-3-(3-methoxyphenyl)-1-phenylpropan-2-one
CID 116751593
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
3-hydroxy-1-(3-methoxyphenyl)-3-methylpentan-2-one
CID 103446663
2,2,2-trifluoro-N-[2-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]acetamide
CID 108933536

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one (CID 103311417) is 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one is COc1cccc(CC(=O)C(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is YUQMVFIXYJOULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O2/c1-20-8-4-2-3-7(5-8)6-9(19)10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 300.20 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methoxyphenyl)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).