4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile

C13H8ClFN2 — CID 168654712

IUPAC4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccccc2Cl)c(N)cc1F
InChIInChI=1S/C13H8ClFN2/c14-11-4-2-1-3-9(11)10-5-8(7-16)12(15)6-13(10)17/h1-6H,17H2
InChIKeyQKFRVUSMGDTXAH-UHFFFAOYSA-N
MW246.67 g/mol
LogP3.60
Rot. Bonds1

About 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile

4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile (PubChem CID 168654712) has the molecular formula C13H8ClFN2 and a molecular weight of 246.67 g/mol. Its IUPAC name is 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile
PubChem CID168654712
Molecular FormulaC13H8ClFN2
Molecular Weight246.67 g/mol
Exact Mass246.04
IUPAC Name4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccccc2Cl)c(N)cc1F
InChIInChI=1S/C13H8ClFN2/c14-11-4-2-1-3-9(11)10-5-8(7-16)12(15)6-13(10)17/h1-6H,17H2
InChIKeyQKFRVUSMGDTXAH-UHFFFAOYSA-N
XLogP3.60
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile
CID 168654710
4-amino-2-fluoro-5-(3-methoxyphenyl)benzonitrile
CID 168654720
2-(2-chlorophenyl)benzene-1,4-diamine
CID 18371389
2-chloro-4-(2-fluorophenyl)benzonitrile
CID 46314397
2-amino-4-(2-fluorophenyl)benzonitrile
CID 46314173
3-fluoronaphthalene-2-carbonitrile
CID 53485645
3-(2,4-dichlorophenyl)-2-fluorobenzonitrile
CID 134617900
2-(4-amino-3,5-difluorophenyl)benzonitrile
CID 146569239
2-chlorobenzonitrile
CID 139060041
5-amino-4-bromo-2-fluorobenzonitrile
CID 53415061
2-chlorobenzonitrile;hydron
CID 131860473
1-(3-amino-4-nitrophenyl)-4-(2-chlorophenyl)pyrrole-3-carbonitrile
CID 18548818

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile?
The IUPAC name of 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile (CID 168654712) is 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile?
The canonical SMILES for 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile is N#Cc1cc(-c2ccccc2Cl)c(N)cc1F.
What is the InChIKey of 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile?
The InChIKey is QKFRVUSMGDTXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2/c14-11-4-2-1-3-9(11)10-5-8(7-16)12(15)6-13(10)17/h1-6H,17H2.
What are the key properties of 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile?
4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile has a molecular weight of 246.67 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(2-chlorophenyl)-2-fluorobenzonitrile is sourced from PubChem (CID 168654712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).