2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile

C20H12FN3 — CID 140701402

IUPAC2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile
SMILES[C-]#[N+]c1c(N(c2ccccc2)c2ccccc2)ccc(C#N)c1F
InChIInChI=1S/C20H12FN3/c1-23-20-18(13-12-15(14-22)19(20)21)24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H
InChIKeyZSZRVUGLRZGQQR-UHFFFAOYSA-N
MW313.34 g/mol
LogP5.72
Rot. Bonds3

About 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile

2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile (PubChem CID 140701402) has the molecular formula C20H12FN3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile
PubChem CID140701402
Molecular FormulaC20H12FN3
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile
SMILES[C-]#[N+]c1c(N(c2ccccc2)c2ccccc2)ccc(C#N)c1F
InChIInChI=1S/C20H12FN3/c1-23-20-18(13-12-15(14-22)19(20)21)24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H
InChIKeyZSZRVUGLRZGQQR-UHFFFAOYSA-N
XLogP5.72
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.34
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile?
The IUPAC name of 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile (CID 140701402) is 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile.
What is the SMILES notation for 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile?
The canonical SMILES for 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile is [C-]#[N+]c1c(N(c2ccccc2)c2ccccc2)ccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile?
The InChIKey is ZSZRVUGLRZGQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3/c1-23-20-18(13-12-15(14-22)19(20)21)24(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13H.
What are the key properties of 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile?
2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile has a molecular weight of 313.34 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-isocyano-4-(N-phenylanilino)benzonitrile is sourced from PubChem (CID 140701402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).