4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile

C14H9BrFN3O2 — CID 114381443

IUPAC4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H9BrFN3O2/c15-11-3-2-10(14(6-11)19(20)21)8-18-13-4-1-9(7-17)5-12(13)16/h1-6,18H,8H2
InChIKeyASKXEIZZCLCLLJ-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.98
Rot. Bonds4

About 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile

4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile (PubChem CID 114381443) has the molecular formula C14H9BrFN3O2 and a molecular weight of 350.15 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
PubChem CID114381443
Molecular FormulaC14H9BrFN3O2
Molecular Weight350.15 g/mol
Exact Mass348.99
IUPAC Name4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H9BrFN3O2/c15-11-3-2-10(14(6-11)19(20)21)8-18-13-4-1-9(7-17)5-12(13)16/h1-6,18H,8H2
InChIKeyASKXEIZZCLCLLJ-UHFFFAOYSA-N
XLogP3.98
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.98
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'}

Analyze 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
4-[(4-bromo-2-fluoroanilino)methyl]-3-nitrobenzamide
CID 33473873
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile
CID 107789479
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile (CID 114381443) is 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile is N#Cc1ccc(NCc2ccc(Br)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile?
The InChIKey is ASKXEIZZCLCLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN3O2/c15-11-3-2-10(14(6-11)19(20)21)8-18-13-4-1-9(7-17)5-12(13)16/h1-6,18H,8H2.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile?
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile has a molecular weight of 350.15 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 114381443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).