N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline

C16H17FN2O2 — CID 114871287

IUPACN-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline
SMILESCCC(Nc1cccc([N+](=O)[O-])c1C)c1cccc(F)c1
InChIInChI=1S/C16H17FN2O2/c1-3-14(12-6-4-7-13(17)10-12)18-15-8-5-9-16(11(15)2)19(20)21/h4-10,14,18H,3H2,1-2H3
InChIKeyFDOCSBLXJFZSNB-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.61
Rot. Bonds5

About N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline

N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline (PubChem CID 114871287) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline
PubChem CID114871287
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline
SMILESCCC(Nc1cccc([N+](=O)[O-])c1C)c1cccc(F)c1
InChIInChI=1S/C16H17FN2O2/c1-3-14(12-6-4-7-13(17)10-12)18-15-8-5-9-16(11(15)2)19(20)21/h4-10,14,18H,3H2,1-2H3
InChIKeyFDOCSBLXJFZSNB-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
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 N-[1-(3-fluorophenyl)propyl]-2-methyl-3-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-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693
N-[1-(3-fluorophenyl)propyl]-4-methyl-3-nitroaniline
CID 114871280
3-bromo-N-[1-(3-fluorophenyl)propyl]-4-nitroaniline
CID 114871770
2,5-difluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 43246208
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
2-fluoro-4-methyl-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133318
4-fluoro-N-[1-(3-fluorophenyl)propyl]-2-iodoaniline
CID 114871694
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
2-fluoro-6-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871194
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
N-[1-(3-fluorophenyl)propyl]-3-methylaniline
CID 114870935
N-ethyl-2-methyl-3-nitroaniline
CID 43425875

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline?
The IUPAC name of N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline (CID 114871287) is N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline.
What is the SMILES notation for N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline?
The canonical SMILES for N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline is CCC(Nc1cccc([N+](=O)[O-])c1C)c1cccc(F)c1.
What is the InChIKey of N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline?
The InChIKey is FDOCSBLXJFZSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-3-14(12-6-4-7-13(17)10-12)18-15-8-5-9-16(11(15)2)19(20)21/h4-10,14,18H,3H2,1-2H3.
What are the key properties of N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline?
N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline has a molecular weight of 288.32 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline is sourced from PubChem (CID 114871287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).