2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile

C14H9ClFN3O2 — CID 62531728

IUPAC2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFN3O2/c15-12-5-9(1-3-13(12)16)8-18-14-4-2-11(19(20)21)6-10(14)7-17/h1-6,18H,8H2
InChIKeyGYVSHXYQZWSUMQ-UHFFFAOYSA-N
MW305.70 g/mol
LogP3.87
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile

2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile (PubChem CID 62531728) has the molecular formula C14H9ClFN3O2 and a molecular weight of 305.70 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
PubChem CID62531728
Molecular FormulaC14H9ClFN3O2
Molecular Weight305.70 g/mol
Exact Mass305.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFN3O2/c15-12-5-9(1-3-13(12)16)8-18-14-4-2-11(19(20)21)6-10(14)7-17/h1-6,18H,8H2
InChIKeyGYVSHXYQZWSUMQ-UHFFFAOYSA-N
XLogP3.87
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 53.87
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

2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-5-nitroaniline
CID 43719036
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
2-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile (CID 62531728) is 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile?
The InChIKey is GYVSHXYQZWSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2/c15-12-5-9(1-3-13(12)16)8-18-14-4-2-11(19(20)21)6-10(14)7-17/h1-6,18H,8H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile?
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile has a molecular weight of 305.70 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 62531728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).