1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene

C15H12F4OS — CID 47022782

IUPAC1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
SMILESO=S(Cc1cccc(F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F4OS/c16-14-6-2-4-12(8-14)10-21(20)9-11-3-1-5-13(7-11)15(17,18)19/h1-8H,9-10H2
InChIKeyBSPHHHBQEMIJLK-UHFFFAOYSA-N
MW316.32 g/mol
LogP4.29
Rot. Bonds4

About 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene

1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene (PubChem CID 47022782) has the molecular formula C15H12F4OS and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
PubChem CID47022782
Molecular FormulaC15H12F4OS
Molecular Weight316.32 g/mol
Exact Mass316.05
IUPAC Name1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
SMILESO=S(Cc1cccc(F)c1)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F4OS/c16-14-6-2-4-12(8-14)10-21(20)9-11-3-1-5-13(7-11)15(17,18)19/h1-8H,9-10H2
InChIKeyBSPHHHBQEMIJLK-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
CID 58684611
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
5-tert-butyl-2-[[(S)-(3-fluorophenyl)methylsulfinyl]methyl]-1,3-dimethylbenzene
CID 52504953
2-[(3-fluorophenyl)methylsulfinyl]-5-(trifluoromethyl)aniline
CID 81174824
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
CID 81195470
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
1-[(3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 81189316
1-(4-chlorobutylsulfinylmethyl)-3-fluorobenzene
CID 10444728
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]aniline
CID 61366901

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene (CID 47022782) is 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene is O=S(Cc1cccc(F)c1)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
The InChIKey is BSPHHHBQEMIJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4OS/c16-14-6-2-4-12(8-14)10-21(20)9-11-3-1-5-13(7-11)15(17,18)19/h1-8H,9-10H2.
What are the key properties of 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene?
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene has a molecular weight of 316.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 47022782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).