5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one

C14H14F6OS — CID 161063268

IUPAC5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
SMILESCc1cc(F)c(CC(=O)CCC(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C14H14F6OS/c1-8-4-11(15)9(5-10(21)2-3-13(16)17)6-12(8)22-7-14(18,19)20/h4,6,13H,2-3,5,7H2,1H3
InChIKeyUDRGCNHMAYACOZ-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.95
Rot. Bonds7

About 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one

5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one (PubChem CID 161063268) has the molecular formula C14H14F6OS and a molecular weight of 344.32 g/mol. Its IUPAC name is 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
PubChem CID161063268
Molecular FormulaC14H14F6OS
Molecular Weight344.32 g/mol
Exact Mass344.07
IUPAC Name5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one
SMILESCc1cc(F)c(CC(=O)CCC(F)F)cc1SCC(F)(F)F
InChIInChI=1S/C14H14F6OS/c1-8-4-11(15)9(5-10(21)2-3-13(16)17)6-12(8)22-7-14(18,19)20/h4,6,13H,2-3,5,7H2,1H3
InChIKeyUDRGCNHMAYACOZ-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]boronic acid
CID 22170959
methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
CID 170693447
ethyl 4,4,4-trifluoro-3-oxobutanoate;2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)aniline;(Z)-5,5,5-trifluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-4-hydroxypent-3-en-2-one
CID 159254876
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone
CID 160872466
1-[4-amino-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanone
CID 147047633
ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
2-(2-fluoro-4-methyl-5-methylsulfanylphenyl)acetic acid
CID 117305515
1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 144760462
4-iodo-1-methyl-2-(2,2,2-trifluoroethylsulfanyl)benzene
CID 90239783
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2H-pyrazine-3,5-dione
CID 158168157
5-chloro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
CID 118949111
1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
CID 176914050

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one?
The IUPAC name of 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one (CID 161063268) is 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one.
What is the SMILES notation for 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one?
The canonical SMILES for 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one is Cc1cc(F)c(CC(=O)CCC(F)F)cc1SCC(F)(F)F.
What is the InChIKey of 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one?
The InChIKey is UDRGCNHMAYACOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6OS/c1-8-4-11(15)9(5-10(21)2-3-13(16)17)6-12(8)22-7-14(18,19)20/h4,6,13H,2-3,5,7H2,1H3.
What are the key properties of 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one?
5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one has a molecular weight of 344.32 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]pentan-2-one is sourced from PubChem (CID 161063268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).