2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile

C20H12FN3 — CID 172519636

IUPAC2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(F)c(-c2ccccc2)c(N)c(C#N)c1-c1ccccc1
InChIInChI=1S/C20H12FN3/c1-24-20-16(13-8-4-2-5-9-13)15(12-22)19(23)17(18(20)21)14-10-6-3-7-11-14/h2-11H,23H2
InChIKeyZONYULKDNRWDEX-UHFFFAOYSA-N
MW313.34 g/mol
LogP5.16
Rot. Bonds2

About 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile

2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 172519636) has the molecular formula C20H12FN3 and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

Compound Name2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
PubChem CID172519636
Molecular FormulaC20H12FN3
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(F)c(-c2ccccc2)c(N)c(C#N)c1-c1ccccc1
InChIInChI=1S/C20H12FN3/c1-24-20-16(13-8-4-2-5-9-13)15(12-22)19(23)17(18(20)21)14-10-6-3-7-11-14/h2-11H,23H2
InChIKeyZONYULKDNRWDEX-UHFFFAOYSA-N
XLogP5.16
TPSA54.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
CID 140701425
2-amino-4-fluoro-3-phenylnaphthalene-1-carbonitrile
CID 5297673
2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
2-amino-4-fluoro-3-methoxy-6-methyl-5-phenylbenzonitrile
CID 86097441
4-amino-2,6-dimethyl-5-phenylpyridine-3-carbonitrile
CID 69458683
4,6-diamino-3-phenylpyridine-2,5-dicarbonitrile
CID 91973425
4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 155636339
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
2,3-difluoro-7-isocyano-8-phenoxazin-10-yl-5-phenylquinoxaline-6-carbonitrile
CID 159609421
2,4-bis(3-carbazol-9-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
CID 164835709
2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 10836634
2-fluoro-3-isocyano-5-(10-phenylanthracen-9-yl)benzonitrile
CID 140701465

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile?
The IUPAC name of 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile (CID 172519636) is 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile.
What is the SMILES notation for 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile?
The canonical SMILES for 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(F)c(-c2ccccc2)c(N)c(C#N)c1-c1ccccc1.
What is the InChIKey of 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile?
The InChIKey is ZONYULKDNRWDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3/c1-24-20-16(13-8-4-2-5-9-13)15(12-22)19(23)17(18(20)21)14-10-6-3-7-11-14/h2-11H,23H2.
What are the key properties of 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile?
2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 313.34 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172519636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).