1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene

C22H18F4O2S — CID 154464062

IUPAC1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene
SMILESCc1cc(F)c(-c2cccc(COc3ccccc3)c2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C22H18F4O2S/c1-15-10-20(23)19(12-21(15)29(27)14-22(24,25)26)17-7-5-6-16(11-17)13-28-18-8-3-2-4-9-18/h2-12H,13-14H2,1H3
InChIKeyCGAXTWGAYVBGBI-UHFFFAOYSA-N
MW422.44 g/mol
LogP6.05
Rot. Bonds6

About 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene

1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene (PubChem CID 154464062) has the molecular formula C22H18F4O2S and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene
PubChem CID154464062
Molecular FormulaC22H18F4O2S
Molecular Weight422.44 g/mol
Exact Mass422.10
IUPAC Name1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene
SMILESCc1cc(F)c(-c2cccc(COc3ccccc3)c2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C22H18F4O2S/c1-15-10-20(23)19(12-21(15)29(27)14-22(24,25)26)17-7-5-6-16(11-17)13-28-18-8-3-2-4-9-18/h2-12H,13-14H2,1H3
InChIKeyCGAXTWGAYVBGBI-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-methyl-4-(3-phenylmethoxyphenyl)aniline
CID 171916620
2-fluoro-4-[(3-methylphenyl)methoxy]-1-phenylbenzene
CID 3743776
[3-methyl-5-[3-(phenoxymethyl)phenyl]phenyl]methanamine
CID 141438033
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
4-[(3-fluorophenyl)methoxy]-1-phenyl-2-(trifluoromethyl)benzene
CID 141169657
1-methyl-4-[[3-(trifluoromethoxy)phenyl]methoxy]benzene
CID 143173489
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde
CID 58293982
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene?
The IUPAC name of 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene (CID 154464062) is 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene.
What is the SMILES notation for 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene?
The canonical SMILES for 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene is Cc1cc(F)c(-c2cccc(COc3ccccc3)c2)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene?
The InChIKey is CGAXTWGAYVBGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O2S/c1-15-10-20(23)19(12-21(15)29(27)14-22(24,25)26)17-7-5-6-16(11-17)13-28-18-8-3-2-4-9-18/h2-12H,13-14H2,1H3.
What are the key properties of 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene?
1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene has a molecular weight of 422.44 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene is sourced from PubChem (CID 154464062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).