3-(fluoromethyl)-N-methyl-2-nitroaniline

C8H9FN2O2 — CID 122662489

IUPAC3-(fluoromethyl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(CF)c1[N+](=O)[O-]
InChIInChI=1S/C8H9FN2O2/c1-10-7-4-2-3-6(5-9)8(7)11(12)13/h2-4,10H,5H2,1H3
InChIKeyAGEATTPNRKZQHJ-UHFFFAOYSA-N
MW184.17 g/mol
LogP2.11
Rot. Bonds3

About 3-(fluoromethyl)-N-methyl-2-nitroaniline

3-(fluoromethyl)-N-methyl-2-nitroaniline (PubChem CID 122662489) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(fluoromethyl)-N-methyl-2-nitroaniline
PubChem CID122662489
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Name3-(fluoromethyl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(CF)c1[N+](=O)[O-]
InChIInChI=1S/C8H9FN2O2/c1-10-7-4-2-3-6(5-9)8(7)11(12)13/h2-4,10H,5H2,1H3
InChIKeyAGEATTPNRKZQHJ-UHFFFAOYSA-N
XLogP2.11
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(fluoromethyl)-N-methyl-2-nitroaniline 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-methyl-2,3-dinitroaniline
CID 12620251
3-fluoro-1-N-methylbenzene-1,2-diamine;3-fluoro-N-methyl-2-nitroaniline;methane
CID 158262023
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80828041
2-[3-(methylamino)-2-nitroanilino]propane-1,3-diol
CID 80842073
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
3-N-ethyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80774350
4-bromo-3-fluoro-N-methyl-2-nitroaniline;3-fluoro-N-methyl-2-nitroaniline
CID 155047884
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
2-[N-(cyanomethyl)-3-(methylamino)-2-nitroanilino]acetonitrile
CID 80754275

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(fluoromethyl)-N-methyl-2-nitroaniline (CID 122662489) is 3-(fluoromethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(fluoromethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(fluoromethyl)-N-methyl-2-nitroaniline is CNc1cccc(CF)c1[N+](=O)[O-].
What is the InChIKey of 3-(fluoromethyl)-N-methyl-2-nitroaniline?
The InChIKey is AGEATTPNRKZQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-10-7-4-2-3-6(5-9)8(7)11(12)13/h2-4,10H,5H2,1H3.
What are the key properties of 3-(fluoromethyl)-N-methyl-2-nitroaniline?
3-(fluoromethyl)-N-methyl-2-nitroaniline has a molecular weight of 184.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 122662489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).