3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile

C14H9F2NOS — CID 64691282

IUPAC3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C14H9F2NOS/c15-12-3-5-13(6-4-12)19(18)9-11-2-1-10(8-17)7-14(11)16/h1-7H,9H2
InChIKeyBEEFXTJECGWNOL-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.14
Rot. Bonds3

About 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile

3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile (PubChem CID 64691282) has the molecular formula C14H9F2NOS and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
PubChem CID64691282
Molecular FormulaC14H9F2NOS
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C14H9F2NOS/c15-12-3-5-13(6-4-12)19(18)9-11-2-1-10(8-17)7-14(11)16/h1-7H,9H2
InChIKeyBEEFXTJECGWNOL-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-[(4-chlorophenyl)sulfinylmethyl]-3-fluorobenzonitrile
CID 64692080
4-(benzenesulfinylmethyl)-3-fluorobenzonitrile
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3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
CID 64692306
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486106
2-bromo-4-fluoro-1-[(4-fluorophenyl)sulfinylmethyl]benzene
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[4-fluoro-2-[(4-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328809
2-[(3,4-difluorophenyl)sulfinylmethyl]-4-fluorobenzonitrile
CID 107909381
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
CID 66115542
3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
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3-[3-(4-fluorophenyl)sulfinylpropoxy]benzonitrile
CID 64691482

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile (CID 64691282) is 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile is N#Cc1ccc(CS(=O)c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile?
The InChIKey is BEEFXTJECGWNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NOS/c15-12-3-5-13(6-4-12)19(18)9-11-2-1-10(8-17)7-14(11)16/h1-7H,9H2.
What are the key properties of 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile?
3-fluoro-4-[(4-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 3-fluoro-4-[(4-fluorophenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 64691282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).