3-(3-fluoro-2-methylanilino)propyl acetate

C12H16FNO2 — CID 70917053

IUPAC3-(3-fluoro-2-methylanilino)propyl acetate
SMILESCC(=O)OCCCNc1cccc(F)c1C
InChIInChI=1S/C12H16FNO2/c1-9-11(13)5-3-6-12(9)14-7-4-8-16-10(2)15/h3,5-6,14H,4,7-8H2,1-2H3
InChIKeyURPVUHJUEPZLJK-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.50
Rot. Bonds5

About 3-(3-fluoro-2-methylanilino)propyl acetate

3-(3-fluoro-2-methylanilino)propyl acetate (PubChem CID 70917053) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(3-fluoro-2-methylanilino)propyl acetate.

Molecular Properties

Compound Name3-(3-fluoro-2-methylanilino)propyl acetate
PubChem CID70917053
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-(3-fluoro-2-methylanilino)propyl acetate
SMILESCC(=O)OCCCNc1cccc(F)c1C
InChIInChI=1S/C12H16FNO2/c1-9-11(13)5-3-6-12(9)14-7-4-8-16-10(2)15/h3,5-6,14H,4,7-8H2,1-2H3
InChIKeyURPVUHJUEPZLJK-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(3-fluoro-2-methylanilino)propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methylanilino)propyl acetate?
The IUPAC name of 3-(3-fluoro-2-methylanilino)propyl acetate (CID 70917053) is 3-(3-fluoro-2-methylanilino)propyl acetate.
What is the SMILES notation for 3-(3-fluoro-2-methylanilino)propyl acetate?
The canonical SMILES for 3-(3-fluoro-2-methylanilino)propyl acetate is CC(=O)OCCCNc1cccc(F)c1C.
What is the InChIKey of 3-(3-fluoro-2-methylanilino)propyl acetate?
The InChIKey is URPVUHJUEPZLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9-11(13)5-3-6-12(9)14-7-4-8-16-10(2)15/h3,5-6,14H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-fluoro-2-methylanilino)propyl acetate?
3-(3-fluoro-2-methylanilino)propyl acetate has a molecular weight of 225.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methylanilino)propyl acetate is sourced from PubChem (CID 70917053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).