3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline

C16H17FN2O2 — CID 107334467

IUPAC3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline
SMILESCC(C)C(Nc1cc(F)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H17FN2O2/c1-11(2)16(12-6-4-3-5-7-12)18-14-8-13(17)9-15(10-14)19(20)21/h3-11,16,18H,1-2H3
InChIKeyVMSAPZKFJWEXON-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.54
Rot. Bonds5

About 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline

3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline (PubChem CID 107334467) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline
PubChem CID107334467
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline
SMILESCC(C)C(Nc1cc(F)cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H17FN2O2/c1-11(2)16(12-6-4-3-5-7-12)18-14-8-13(17)9-15(10-14)19(20)21/h3-11,16,18H,1-2H3
InChIKeyVMSAPZKFJWEXON-UHFFFAOYSA-N
XLogP4.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.54
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-fluoro-N-(2-methyl-1-phenylpropyl)-5-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

3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
3-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 60875745
3-fluoro-5-nitro-N-(2-propan-2-ylphenyl)aniline
CID 80752800
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
3-fluoro-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 60877643
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
3-fluoro-N-(3-methylpentan-2-yl)-5-nitroaniline
CID 54950300
N-(2-methyl-1-phenylpropyl)-5-nitropyridin-2-amine
CID 16962694
methyl 2-(3-fluoro-5-nitroanilino)propanoate
CID 60875357
3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline?
The IUPAC name of 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline (CID 107334467) is 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline is CC(C)C(Nc1cc(F)cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline?
The InChIKey is VMSAPZKFJWEXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(2)16(12-6-4-3-5-7-12)18-14-8-13(17)9-15(10-14)19(20)21/h3-11,16,18H,1-2H3.
What are the key properties of 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline?
3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline has a molecular weight of 288.32 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methyl-1-phenylpropyl)-5-nitroaniline is sourced from PubChem (CID 107334467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).