2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile

C13H7ClFN3O2 — CID 115501023

IUPAC2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H7ClFN3O2/c14-9-1-3-13(11(15)6-9)17-12-4-2-10(18(19)20)5-8(12)7-16/h1-6,17H
InChIKeyTYQZBLNXEOBOPA-UHFFFAOYSA-N
MW291.67 g/mol
LogP4.00
Rot. Bonds3

About 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile

2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile (PubChem CID 115501023) has the molecular formula C13H7ClFN3O2 and a molecular weight of 291.67 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
PubChem CID115501023
Molecular FormulaC13H7ClFN3O2
Molecular Weight291.67 g/mol
Exact Mass291.02
IUPAC Name2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H7ClFN3O2/c14-9-1-3-13(11(15)6-9)17-12-4-2-10(18(19)20)5-8(12)7-16/h1-6,17H
InChIKeyTYQZBLNXEOBOPA-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

5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
CID 102853889
2-(4-chloro-2-fluoroanilino)-5-fluorobenzonitrile
CID 63669042
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
CID 171663264
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
5-chloro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 55078330
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile (CID 115501023) is 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile?
The InChIKey is TYQZBLNXEOBOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN3O2/c14-9-1-3-13(11(15)6-9)17-12-4-2-10(18(19)20)5-8(12)7-16/h1-6,17H.
What are the key properties of 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile?
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile 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 2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile is sourced from PubChem (CID 115501023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).