2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile

C15H13FN2S — CID 87813141

IUPAC2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile
SMILESCSN(c1ccccc1)C(C#N)c1ccccc1F
InChIInChI=1S/C15H13FN2S/c1-19-18(12-7-3-2-4-8-12)15(11-17)13-9-5-6-10-14(13)16/h2-10,15H,1H3
InChIKeyMKYZCGQVRXDPRQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP4.17
Rot. Bonds4

About 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile

2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile (PubChem CID 87813141) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile
PubChem CID87813141
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile
SMILESCSN(c1ccccc1)C(C#N)c1ccccc1F
InChIInChI=1S/C15H13FN2S/c1-19-18(12-7-3-2-4-8-12)15(11-17)13-9-5-6-10-14(13)16/h2-10,15H,1H3
InChIKeyMKYZCGQVRXDPRQ-UHFFFAOYSA-N
XLogP4.17
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[cyano-(2-fluorophenyl)methyl]-N-methylacetamide
CID 82112840
N-[cyano-(2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 82118903
2-fluoro-2-(2-fluorophenyl)acetonitrile
CID 53400325
N-[cyano-(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 82118902
(2R)-2-(2-fluorophenyl)-2-(methylamino)acetonitrile
CID 28520327
3,3,3-trifluoro-2-(2-fluorophenyl)propanenitrile
CID 79560257
2-(benzhydrylamino)-2-(2-fluorophenyl)acetonitrile
CID 59412400
2-[2-(diethylamino)ethylamino]-2-(2-fluorophenyl)acetonitrile
CID 54889234
2-(N-ethylanilino)-2-(2-fluorophenyl)acetic acid
CID 84746440
4-ethyl-2-(2-fluorophenyl)-3-oxohexanenitrile
CID 54977853
1-(2-fluorophenyl)-N',2-dimethyl-N'-phenylpropane-1,3-diamine
CID 115996681
1-[(2S)-1,1-difluoropropan-2-yl]-2-fluorobenzene
CID 126565772

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile?
The IUPAC name of 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile (CID 87813141) is 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile.
What is the SMILES notation for 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile?
The canonical SMILES for 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile is CSN(c1ccccc1)C(C#N)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile?
The InChIKey is MKYZCGQVRXDPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2S/c1-19-18(12-7-3-2-4-8-12)15(11-17)13-9-5-6-10-14(13)16/h2-10,15H,1H3.
What are the key properties of 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile?
2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile has a molecular weight of 272.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-(N-methylsulfanylanilino)acetonitrile is sourced from PubChem (CID 87813141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).