1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene

C16H14F4OS — CID 176914050

IUPAC1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCOc1ccc(-c2cc(SCC(F)(F)F)c(C)cc2F)cc1
InChIInChI=1S/C16H14F4OS/c1-10-7-14(17)13(8-15(10)22-9-16(18,19)20)11-3-5-12(21-2)6-4-11/h3-8H,9H2,1-2H3
InChIKeyKGEYDEKPBAHETF-UHFFFAOYSA-N
MW330.35 g/mol
LogP5.46
Rot. Bonds4

About 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene

1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene (PubChem CID 176914050) has the molecular formula C16H14F4OS and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene.

Molecular Properties

Compound Name1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
PubChem CID176914050
Molecular FormulaC16H14F4OS
Molecular Weight330.35 g/mol
Exact Mass330.07
IUPAC Name1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene
SMILESCOc1ccc(-c2cc(SCC(F)(F)F)c(C)cc2F)cc1
InChIInChI=1S/C16H14F4OS/c1-10-7-14(17)13(8-15(10)22-9-16(18,19)20)11-3-5-12(21-2)6-4-11/h3-8H,9H2,1-2H3
InChIKeyKGEYDEKPBAHETF-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.35
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
CID 118949111
4-ethyl-2-fluoro-1-(4-methoxyphenyl)benzene
CID 146522341
2-(2-fluoro-4-methoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139856467
1,3-diamino-1-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-3-(4-methylphenyl)urea
CID 144760462
1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene
CID 118260686
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
CID 170693447
1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone
CID 15572342
2-fluoro-4-[2-(4-methoxyphenyl)ethyl]-1-(4-propylphenyl)benzene
CID 19906916
[4-(2-fluoro-4-methoxyphenyl)phenyl]methanamine
CID 61034326
4-fluoro-3-(4-methoxyphenyl)benzaldehyde
CID 39231865
2,4-difluoro-6-(4-methoxyphenyl)benzaldehyde
CID 135055450

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The IUPAC name of 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene (CID 176914050) is 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene.
What is the SMILES notation for 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The canonical SMILES for 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene is COc1ccc(-c2cc(SCC(F)(F)F)c(C)cc2F)cc1.
What is the InChIKey of 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
The InChIKey is KGEYDEKPBAHETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4OS/c1-10-7-14(17)13(8-15(10)22-9-16(18,19)20)11-3-5-12(21-2)6-4-11/h3-8H,9H2,1-2H3.
What are the key properties of 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene?
1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene has a molecular weight of 330.35 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(4-methoxyphenyl)-5-methyl-4-(2,2,2-trifluoroethylsulfanyl)benzene is sourced from PubChem (CID 176914050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).