4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile

C13H9ClFN3 — CID 107806975

IUPAC4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(F)cc2N)c(Cl)c1
InChIInChI=1S/C13H9ClFN3/c14-10-5-8(7-16)1-3-12(10)18-13-4-2-9(15)6-11(13)17/h1-6,18H,17H2
InChIKeyVVFZJODZTSXVCW-UHFFFAOYSA-N
MW261.69 g/mol
LogP3.68
Rot. Bonds2

About 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile

4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile (PubChem CID 107806975) has the molecular formula C13H9ClFN3 and a molecular weight of 261.69 g/mol. Its IUPAC name is 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
PubChem CID107806975
Molecular FormulaC13H9ClFN3
Molecular Weight261.69 g/mol
Exact Mass261.05
IUPAC Name4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(Nc2ccc(F)cc2N)c(Cl)c1
InChIInChI=1S/C13H9ClFN3/c14-10-5-8(7-16)1-3-12(10)18-13-4-2-9(15)6-11(13)17/h1-6,18H,17H2
InChIKeyVVFZJODZTSXVCW-UHFFFAOYSA-N
XLogP3.68
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-fluoroanilino)-3-chlorobenzonitrile
CID 63510761
3-amino-4-(2-chloro-4-cyanoanilino)benzoic acid
CID 107809752
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
2-amino-5-(2-chloro-4-cyanoanilino)-4-fluorobenzamide
CID 107809746
2-amino-N-(2-chloro-4-cyanophenyl)-5-fluorobenzenesulfonamide
CID 107806945
4-(2-amino-5-ethoxy-4-fluoroanilino)-3-chlorobenzonitrile
CID 107807032
3-chloro-4-(2-fluoro-4-methylanilino)benzonitrile
CID 63512256
4-N-(2-chloro-4-fluorophenyl)benzene-1,4-diamine
CID 29080218
4-(2-amino-4-chloroanilino)benzonitrile
CID 29067290
4-(2-amino-4,5-dichloroanilino)-3-bromobenzonitrile
CID 107787215
3-chloro-4-(2-chloro-3-methylanilino)benzonitrile
CID 114251227

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile (CID 107806975) is 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile is N#Cc1ccc(Nc2ccc(F)cc2N)c(Cl)c1.
What is the InChIKey of 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile?
The InChIKey is VVFZJODZTSXVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3/c14-10-5-8(7-16)1-3-12(10)18-13-4-2-9(15)6-11(13)17/h1-6,18H,17H2.
What are the key properties of 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile?
4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile has a molecular weight of 261.69 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluoroanilino)-3-chlorobenzonitrile is sourced from PubChem (CID 107806975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).