1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine

C13H12FN3O3 — CID 106751443

IUPAC1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1F
InChIInChI=1S/C13H12FN3O3/c1-20-13-5-3-8(6-10(13)14)16-9-2-4-12(17(18)19)11(15)7-9/h2-7,16H,15H2,1H3
InChIKeyMUVOKYSHTJYYKE-UHFFFAOYSA-N
MW277.26 g/mol
LogP3.07
Rot. Bonds4

About 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine

1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106751443) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
PubChem CID106751443
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1F
InChIInChI=1S/C13H12FN3O3/c1-20-13-5-3-8(6-10(13)14)16-9-2-4-12(17(18)19)11(15)7-9/h2-7,16H,15H2,1H3
InChIKeyMUVOKYSHTJYYKE-UHFFFAOYSA-N
XLogP3.07
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine 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

1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
4-N-(3-fluoro-4-methoxyphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43380714
1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
CID 106749983
1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
CID 106751534
4-N-(3-fluoro-4-methoxyphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83004506
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
1-N-(3-fluoro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448114
1-N-(3-fluoro-4-methoxyphenyl)-4-methylbenzene-1,2-diamine
CID 43380700
1-N-(1-methylpyrazol-4-yl)-4-nitrobenzene-1,3-diamine
CID 106748992

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine (CID 106751443) is 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine is COc1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1F.
What is the InChIKey of 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is MUVOKYSHTJYYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-20-13-5-3-8(6-10(13)14)16-9-2-4-12(17(18)19)11(15)7-9/h2-7,16H,15H2,1H3.
What are the key properties of 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine?
1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 277.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).