1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene

C19H20F4O3S — CID 158134110

IUPAC1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene
SMILESCC(C)S(=O)(=O)Cc1ccc(CCc2ccc(F)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C19H20F4O3S/c1-13(2)27(24,25)12-16-7-4-14(5-8-16)3-6-15-9-10-17(20)18(11-15)26-19(21,22)23/h4-5,7-11,13H,3,6,12H2,1-2H3
InChIKeyFQMCPPKFMRQPNN-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.83
Rot. Bonds7

About 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene

1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene (PubChem CID 158134110) has the molecular formula C19H20F4O3S and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene
PubChem CID158134110
Molecular FormulaC19H20F4O3S
Molecular Weight404.43 g/mol
Exact Mass404.11
IUPAC Name1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene
SMILESCC(C)S(=O)(=O)Cc1ccc(CCc2ccc(F)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C19H20F4O3S/c1-13(2)27(24,25)12-16-7-4-14(5-8-16)3-6-15-9-10-17(20)18(11-15)26-19(21,22)23/h4-5,7-11,13H,3,6,12H2,1-2H3
InChIKeyFQMCPPKFMRQPNN-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene
CID 159128494
1-[4-fluoro-3-(trifluoromethoxy)phenyl]propan-2-amine
CID 170891288
3-[4-fluoro-3-(trifluoromethoxy)phenyl]propan-1-amine
CID 170878567
1-fluoro-4-(2-methylbutyl)-2-(trifluoromethoxy)benzene
CID 70852240
ethane;4-ethyl-1-fluoro-2-(trifluoromethoxy)benzene
CID 143588899
4-(3-chloropropyl)-1-fluoro-2-(trifluoromethoxy)benzene
CID 118818887
1-[4-fluoro-3-(trifluoromethoxy)phenyl]-N-methylmethanamine
CID 70907082
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
CID 158311661
2-methyl-5-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2,3-dihydro-1H-indene
CID 159263769
2-[4-fluoro-3-(trifluoromethoxy)phenyl]propanal
CID 174601594
N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723037
4-(3-methylbutyl)-2-(trifluoromethoxy)phenol
CID 123306584

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene (CID 158134110) is 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene is CC(C)S(=O)(=O)Cc1ccc(CCc2ccc(F)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene?
The InChIKey is FQMCPPKFMRQPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4O3S/c1-13(2)27(24,25)12-16-7-4-14(5-8-16)3-6-15-9-10-17(20)18(11-15)26-19(21,22)23/h4-5,7-11,13H,3,6,12H2,1-2H3.
What are the key properties of 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene?
1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene has a molecular weight of 404.43 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 158134110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).