1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene

C22H18F4O2S — CID 71271589

IUPAC1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene
SMILESCc1cc(F)c(-c2cccc(OCc3ccccc3)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)17-8-5-9-18(11-17)28-13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3
InChIKeyPMJDFFWNHOADLQ-UHFFFAOYSA-N
MW422.44 g/mol
LogP6.05
Rot. Bonds6

About 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene

1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene (PubChem CID 71271589) has the molecular formula C22H18F4O2S and a molecular weight of 422.44 g/mol. Its IUPAC name is 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene
PubChem CID71271589
Molecular FormulaC22H18F4O2S
Molecular Weight422.44 g/mol
Exact Mass422.10
IUPAC Name1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene
SMILESCc1cc(F)c(-c2cccc(OCc3ccccc3)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)17-8-5-9-18(11-17)28-13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3
InChIKeyPMJDFFWNHOADLQ-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

Analyze 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene?
The IUPAC name of 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene (CID 71271589) is 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene.
What is the SMILES notation for 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene?
The canonical SMILES for 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene is Cc1cc(F)c(-c2cccc(OCc3ccccc3)c2)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene?
The InChIKey is PMJDFFWNHOADLQ-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)17-8-5-9-18(11-17)28-13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3.
What are the key properties of 1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene?
1-fluoro-5-methyl-2-(3-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethylsulfinyl)benzene is sourced from PubChem (CID 71271589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).