2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile

C14H9F2NOS — CID 107120079

IUPAC2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)c2cccc(F)c2)c1F
InChIInChI=1S/C14H9F2NOS/c15-12-5-2-6-13(7-12)19(18)9-11-4-1-3-10(8-17)14(11)16/h1-7H,9H2
InChIKeyZJDLPJALVJMPPD-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.14
Rot. Bonds3

About 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile

2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile (PubChem CID 107120079) has the molecular formula C14H9F2NOS and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile
PubChem CID107120079
Molecular FormulaC14H9F2NOS
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)c2cccc(F)c2)c1F
InChIInChI=1S/C14H9F2NOS/c15-12-5-2-6-13(7-12)19(18)9-11-4-1-3-10(8-17)14(11)16/h1-7H,9H2
InChIKeyZJDLPJALVJMPPD-UHFFFAOYSA-N
XLogP3.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-[(3-methylphenyl)sulfinylmethyl]benzonitrile
CID 107909404
4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
CID 107909363
2-[(2,4-difluorophenyl)sulfinylmethyl]benzonitrile
CID 64689687
2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909381
2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 107120039
3-[(3-cyano-2-fluorophenyl)methylsulfinyl]butanoic acid
CID 107119222
2-[(2,6-dichlorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909421
2-[(4-amino-3-methylphenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909576
3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114384
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103912232
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile (CID 107120079) is 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile is N#Cc1cccc(CS(=O)c2cccc(F)c2)c1F.
What is the InChIKey of 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile?
The InChIKey is ZJDLPJALVJMPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NOS/c15-12-5-2-6-13(7-12)19(18)9-11-4-1-3-10(8-17)14(11)16/h1-7H,9H2.
What are the key properties of 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile?
2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile has a molecular weight of 277.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-fluorophenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 107120079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).