1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene

C21H16F4O2S — CID 16754440

IUPAC1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C21H16F4O2S/c1-13-11-15(5-10-20(13)22)18-9-6-16(21(23,24)25)12-19(18)14-3-7-17(8-4-14)28(2,26)27/h3-12H,1-2H3
InChIKeyHFYUHSAVVDJQSU-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.89
Rot. Bonds3

About 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene

1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene (PubChem CID 16754440) has the molecular formula C21H16F4O2S and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
PubChem CID16754440
Molecular FormulaC21H16F4O2S
Molecular Weight408.42 g/mol
Exact Mass408.08
IUPAC Name1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIInChI=1S/C21H16F4O2S/c1-13-11-15(5-10-20(13)22)18-9-6-16(21(23,24)25)12-19(18)14-3-7-17(8-4-14)28(2,26)27/h3-12H,1-2H3
InChIKeyHFYUHSAVVDJQSU-UHFFFAOYSA-N
XLogP5.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
4-[2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 16753763
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451201
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
2-methyl-4-methylsulfonyl-1-[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzene
CID 159398618
2-fluoro-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755403
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene (CID 16754440) is 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene is Cc1cc(-c2ccc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F.
What is the InChIKey of 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene?
The InChIKey is HFYUHSAVVDJQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4O2S/c1-13-11-15(5-10-20(13)22)18-9-6-16(21(23,24)25)12-19(18)14-3-7-17(8-4-14)28(2,26)27/h3-12H,1-2H3.
What are the key properties of 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene?
1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene has a molecular weight of 408.42 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 16754440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).