3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile

C14H10F2N2OS — CID 61369619

IUPAC3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)c2c(F)cc(N)cc2F)c1
InChIInChI=1S/C14H10F2N2OS/c15-12-5-11(18)6-13(16)14(12)20(19)8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2
InChIKeyZHDZPKQWCRRUQG-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.73
Rot. Bonds3

About 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile

3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile (PubChem CID 61369619) has the molecular formula C14H10F2N2OS and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
PubChem CID61369619
Molecular FormulaC14H10F2N2OS
Molecular Weight292.31 g/mol
Exact Mass292.05
IUPAC Name3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)c2c(F)cc(N)cc2F)c1
InChIInChI=1S/C14H10F2N2OS/c15-12-5-11(18)6-13(16)14(12)20(19)8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2
InChIKeyZHDZPKQWCRRUQG-UHFFFAOYSA-N
XLogP2.73
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
CID 81183808
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
3-[(3-cyanophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549336
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
3-(4-aminobutan-2-ylsulfinylmethyl)benzonitrile
CID 81195170
3-[(2,6-dichlorophenyl)sulfinylmethyl]-5-fluorobenzonitrile
CID 115477749
2-benzylsulfinyl-3-fluorobenzonitrile
CID 117058933
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile?
The IUPAC name of 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile (CID 61369619) is 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile is N#Cc1cccc(CS(=O)c2c(F)cc(N)cc2F)c1.
What is the InChIKey of 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile?
The InChIKey is ZHDZPKQWCRRUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2OS/c15-12-5-11(18)6-13(16)14(12)20(19)8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2.
What are the key properties of 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile?
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile has a molecular weight of 292.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile is sourced from PubChem (CID 61369619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).