3-fluoro-N-methyl-2-nitro-N-phenylaniline

C13H11FN2O2 — CID 62663622

IUPAC3-fluoro-N-methyl-2-nitro-N-phenylaniline
SMILESCN(c1ccccc1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2/c1-15(10-6-3-2-4-7-10)12-9-5-8-11(14)13(12)16(17)18/h2-9H,1H3
InChIKeyJKJVALBMWSLXKH-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.50
Rot. Bonds3

About 3-fluoro-N-methyl-2-nitro-N-phenylaniline

3-fluoro-N-methyl-2-nitro-N-phenylaniline (PubChem CID 62663622) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-fluoro-N-methyl-2-nitro-N-phenylaniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-2-nitro-N-phenylaniline
PubChem CID62663622
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name3-fluoro-N-methyl-2-nitro-N-phenylaniline
SMILESCN(c1ccccc1)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C13H11FN2O2/c1-15(10-6-3-2-4-7-10)12-9-5-8-11(14)13(12)16(17)18/h2-9H,1H3
InChIKeyJKJVALBMWSLXKH-UHFFFAOYSA-N
XLogP3.50
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-chloro-N-(3-fluorophenyl)-N-methyl-2-nitroaniline
CID 104838971
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
N-benzyl-3-fluoro-2-nitro-N-propan-2-ylaniline
CID 62665423
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
N-methyl-4-nitro-N-phenylaniline
CID 11287619
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821
N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
CID 62663637
3-(3-fluoro-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 71985364

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-2-nitro-N-phenylaniline?
The IUPAC name of 3-fluoro-N-methyl-2-nitro-N-phenylaniline (CID 62663622) is 3-fluoro-N-methyl-2-nitro-N-phenylaniline.
What is the SMILES notation for 3-fluoro-N-methyl-2-nitro-N-phenylaniline?
The canonical SMILES for 3-fluoro-N-methyl-2-nitro-N-phenylaniline is CN(c1ccccc1)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-methyl-2-nitro-N-phenylaniline?
The InChIKey is JKJVALBMWSLXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-15(10-6-3-2-4-7-10)12-9-5-8-11(14)13(12)16(17)18/h2-9H,1H3.
What are the key properties of 3-fluoro-N-methyl-2-nitro-N-phenylaniline?
3-fluoro-N-methyl-2-nitro-N-phenylaniline has a molecular weight of 246.24 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-2-nitro-N-phenylaniline is sourced from PubChem (CID 62663622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).