1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine

C13H12FN3O2 — CID 53249324

IUPAC1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-12-6-5-11(15)7-13(12)17(18)19/h1-7,16H,8,15H2
InChIKeyUGAOPXZQJGSTGK-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.93
Rot. Bonds4

About 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine

1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine (PubChem CID 53249324) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
PubChem CID53249324
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-12-6-5-11(15)7-13(12)17(18)19/h1-7,16H,8,15H2
InChIKeyUGAOPXZQJGSTGK-UHFFFAOYSA-N
XLogP2.93
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
4-[(4-fluorophenyl)methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311289
1-N-[(4-fluorophenyl)methyl]-2-iodobenzene-1,4-diamine
CID 66094964
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-2-nitroaniline
CID 105357843
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine (CID 53249324) is 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine is Nc1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine?
The InChIKey is UGAOPXZQJGSTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-12-6-5-11(15)7-13(12)17(18)19/h1-7,16H,8,15H2.
What are the key properties of 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine?
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine has a molecular weight of 261.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 53249324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).