1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene

C19H14F4O2S — CID 23370670

IUPAC1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(C2=CCC=C2c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H14F4O2S/c1-26(24,25)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-18(20)17(11-13)19(21,22)23/h3-11H,2H2,1H3
InChIKeyXTGBBGLZWDKZIZ-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.12
Rot. Bonds3

About 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene

1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene (PubChem CID 23370670) has the molecular formula C19H14F4O2S and a molecular weight of 382.38 g/mol. Its IUPAC name is 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene
PubChem CID23370670
Molecular FormulaC19H14F4O2S
Molecular Weight382.38 g/mol
Exact Mass382.07
IUPAC Name1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene
SMILESCS(=O)(=O)c1ccc(C2=CCC=C2c2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H14F4O2S/c1-26(24,25)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-18(20)17(11-13)19(21,22)23/h3-11H,2H2,1H3
InChIKeyXTGBBGLZWDKZIZ-UHFFFAOYSA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-methyl-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370458
6-[4-bromo-3-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907677
4-[5-[3-chloro-4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370357
1-methoxy-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]benzene
CID 23370545
4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)aniline
CID 171391113
5-[5-(4-bromophenyl)cyclopenta-1,4-dien-1-yl]-1,3-difluoro-2-methylsulfonylbenzene
CID 22746687
2-fluoro-5-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-3-(trifluoromethyl)pyridine
CID 22917249
4-[4,5-difluoro-2-[4-methyl-3,5-bis(trifluoromethyl)phenyl]phenyl]benzenesulfonamide
CID 23451284
1,3-difluoro-2-methylsulfonyl-5-[5-[4-(trifluoromethoxy)phenyl]cyclopenta-1,4-dien-1-yl]benzene
CID 22747030
4-[5-(4-chloro-3-fluorophenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370417
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene (CID 23370670) is 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene is CS(=O)(=O)c1ccc(C2=CCC=C2c2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene?
The InChIKey is XTGBBGLZWDKZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O2S/c1-26(24,25)14-8-5-12(6-9-14)15-3-2-4-16(15)13-7-10-18(20)17(11-13)19(21,22)23/h3-11H,2H2,1H3.
What are the key properties of 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene?
1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene has a molecular weight of 382.38 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 23370670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).