2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile

C24H13ClFN3O — CID 5161144

IUPAC2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(-c3ccccc3F)o2)c(C#N)c1N
InChIInChI=1S/C24H13ClFN3O/c25-15-7-5-14(6-8-15)17-11-18(20(13-28)24(29)19(17)12-27)23-10-9-22(30-23)16-3-1-2-4-21(16)26/h1-11H,29H2
InChIKeyPJVVKJJUZXQPLR-UHFFFAOYSA-N
MW413.84 g/mol
LogP6.40
Rot. Bonds3

About 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile

2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 5161144) has the molecular formula C24H13ClFN3O and a molecular weight of 413.84 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile
PubChem CID5161144
Molecular FormulaC24H13ClFN3O
Molecular Weight413.84 g/mol
Exact Mass413.07
IUPAC Name2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(-c3ccccc3F)o2)c(C#N)c1N
InChIInChI=1S/C24H13ClFN3O/c25-15-7-5-14(6-8-15)17-11-18(20(13-28)24(29)19(17)12-27)23-10-9-22(30-23)16-3-1-2-4-21(16)26/h1-11H,29H2
InChIKeyPJVVKJJUZXQPLR-UHFFFAOYSA-N
XLogP6.40
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.84
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-fluorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 12601373
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489
2-amino-6-(2-fluorophenyl)-4-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5119728
2-(4-chlorophenyl)-6-fluoroaniline
CID 107602778
2-amino-6-(2-fluorophenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119022
4-(2-fluoro-5-phenylphenyl)-2,6-diphenylbenzonitrile
CID 139035866
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
2-amino-4-anthracen-9-yl-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
CID 3121095
2-chloro-4-(2-fluorophenyl)benzonitrile
CID 46314397
2-amino-4-(2-fluorophenyl)benzonitrile
CID 46314173
2-(4-chlorophenyl)benzonitrile;hydrochloride
CID 175053913
2-amino-4-(2-fluorophenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
CID 3355373

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile (CID 5161144) is 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(-c3ccccc3F)o2)c(C#N)c1N.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is PJVVKJJUZXQPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClFN3O/c25-15-7-5-14(6-8-15)17-11-18(20(13-28)24(29)19(17)12-27)23-10-9-22(30-23)16-3-1-2-4-21(16)26/h1-11H,29H2.
What are the key properties of 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile?
2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 413.84 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 5161144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).