2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile

C14H8F3NOS — CID 107909381

IUPAC2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H8F3NOS/c15-11-2-1-9(7-18)10(5-11)8-20(19)12-3-4-13(16)14(17)6-12/h1-6H,8H2
InChIKeyRMGIGHPRVZXBSQ-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.28
Rot. Bonds3

About 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile

2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile (PubChem CID 107909381) has the molecular formula C14H8F3NOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
PubChem CID107909381
Molecular FormulaC14H8F3NOS
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H8F3NOS/c15-11-2-1-9(7-18)10(5-11)8-20(19)12-3-4-13(16)14(17)6-12/h1-6H,8H2
InChIKeyRMGIGHPRVZXBSQ-UHFFFAOYSA-N
XLogP3.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
CID 107909363
2-[(2,6-dichlorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909421
2-[(4-amino-2-bromophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909649
2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile
CID 107120079
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687
3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
CID 64691282
2-(1-aminopropan-2-ylsulfinylmethyl)-4-fluorobenzonitrile
CID 107909602
4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
CID 107909333
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile (CID 107909381) is 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CS(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
The InChIKey is RMGIGHPRVZXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NOS/c15-11-2-1-9(7-18)10(5-11)8-20(19)12-3-4-13(16)14(17)6-12/h1-6H,8H2.
What are the key properties of 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile?
2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile has a molecular weight of 295.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107909381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).