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

C14H10F2N2S — CID 61360205

IUPAC3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2c(F)cc(N)cc2F)c1
InChIInChI=1S/C14H10F2N2S/c15-12-5-11(18)6-13(16)14(12)19-8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2
InChIKeyGCDZYGIBIDRAAN-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.71
Rot. Bonds3

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

3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile (PubChem CID 61360205) has the molecular formula C14H10F2N2S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
PubChem CID61360205
Molecular FormulaC14H10F2N2S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2c(F)cc(N)cc2F)c1
InChIInChI=1S/C14H10F2N2S/c15-12-5-11(18)6-13(16)14(12)19-8-10-3-1-2-9(4-10)7-17/h1-6H,8,18H2
InChIKeyGCDZYGIBIDRAAN-UHFFFAOYSA-N
XLogP3.71
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.71
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

3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-[(4-amino-2,6-difluorophenyl)sulfinylmethyl]benzonitrile
CID 61369619
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-[(4-amino-2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81192280
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
CID 135266910
3-[(5-amino-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 39075758

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile (CID 61360205) is 3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2c(F)cc(N)cc2F)c1.
What is the InChIKey of 3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile?
The InChIKey is GCDZYGIBIDRAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2S/c15-12-5-11(18)6-13(16)14(12)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)sulfanylmethyl]benzonitrile?
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile has a molecular weight of 276.31 g/mol, XLogP of 3.71, 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)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 61360205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).