1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one

C13H14F4O2 — CID 135133798

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H14F4O2/c1-4-12(2,3)11(18)8-5-6-10(9(14)7-8)19-13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyFJCNFTDBSTXDFH-UHFFFAOYSA-N
MW278.25 g/mol
LogP4.34
Rot. Bonds4

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one (PubChem CID 135133798) has the molecular formula C13H14F4O2 and a molecular weight of 278.25 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
PubChem CID135133798
Molecular FormulaC13H14F4O2
Molecular Weight278.25 g/mol
Exact Mass278.09
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C13H14F4O2/c1-4-12(2,3)11(18)8-5-6-10(9(14)7-8)19-13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyFJCNFTDBSTXDFH-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-one
CID 146009340
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008972
2-(aminomethyl)-2-ethyl-1-(3-fluoro-4-methoxyphenyl)butan-1-one
CID 116603784
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008885
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-phenylmethoxyethanone
CID 146009381
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
[3-fluoro-4-(2-methylbutan-2-yloxy)phenyl] 2,2-dimethylbutanoate
CID 164747807
2-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpentan-1-one
CID 116557002
[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
CID 174513039
2-fluoro-4-[(Z)-1-(4-propylphenyl)pent-1-en-2-yl]-1-(trifluoromethoxy)benzene
CID 67676612

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one (CID 135133798) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one?
The InChIKey is FJCNFTDBSTXDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-4-12(2,3)11(18)8-5-6-10(9(14)7-8)19-13(15,16)17/h5-7H,4H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one has a molecular weight of 278.25 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 135133798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).