4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile

C13H7ClFN3O2 — CID 80748231

IUPAC4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFN3O2/c14-9-2-1-8(7-16)13(3-9)17-11-4-10(15)5-12(6-11)18(19)20/h1-6,17H
InChIKeyYRNGPBGDRKLERH-UHFFFAOYSA-N
MW291.67 g/mol
LogP4.00
Rot. Bonds3

About 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile

4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile (PubChem CID 80748231) has the molecular formula C13H7ClFN3O2 and a molecular weight of 291.67 g/mol. Its IUPAC name is 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile
PubChem CID80748231
Molecular FormulaC13H7ClFN3O2
Molecular Weight291.67 g/mol
Exact Mass291.02
IUPAC Name4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1Nc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFN3O2/c14-9-2-1-8(7-16)13(3-9)17-11-4-10(15)5-12(6-11)18(19)20/h1-6,17H
InChIKeyYRNGPBGDRKLERH-UHFFFAOYSA-N
XLogP4.00
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.67
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-fluoro-5-methylanilino)benzonitrile
CID 79049328
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
3-chloro-2-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 80752174
4-chloro-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980594
5-chloro-2-(3-chloro-5-fluoroanilino)benzonitrile
CID 107366251
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
3,5-dichloro-4-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107576838
3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
2,3,5,6-tetrafluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107645553
N-(3-fluoro-5-nitrophenyl)naphthalen-1-amine
CID 80753070
2-chloro-4-(5-chloro-2-fluoroanilino)benzonitrile
CID 55196328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile?
The IUPAC name of 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile (CID 80748231) is 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile is N#Cc1ccc(Cl)cc1Nc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile?
The InChIKey is YRNGPBGDRKLERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O2/c14-9-2-1-8(7-16)13(3-9)17-11-4-10(15)5-12(6-11)18(19)20/h1-6,17H.
What are the key properties of 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile?
4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile has a molecular weight of 291.67 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-fluoro-5-nitroanilino)benzonitrile is sourced from PubChem (CID 80748231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).