3-(butylamino)propyl 2-fluorobenzoate

C14H20FNO2 — CID 82532341

IUPAC3-(butylamino)propyl 2-fluorobenzoate
SMILESCCCCNCCCOC(=O)c1ccccc1F
InChIInChI=1S/C14H20FNO2/c1-2-3-9-16-10-6-11-18-14(17)12-7-4-5-8-13(12)15/h4-5,7-8,16H,2-3,6,9-11H2,1H3
InChIKeyRLEWKKDYHBVGHA-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.76
Rot. Bonds8

About 3-(butylamino)propyl 2-fluorobenzoate

3-(butylamino)propyl 2-fluorobenzoate (PubChem CID 82532341) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(butylamino)propyl 2-fluorobenzoate.

Molecular Properties

Compound Name3-(butylamino)propyl 2-fluorobenzoate
PubChem CID82532341
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-(butylamino)propyl 2-fluorobenzoate
SMILESCCCCNCCCOC(=O)c1ccccc1F
InChIInChI=1S/C14H20FNO2/c1-2-3-9-16-10-6-11-18-14(17)12-7-4-5-8-13(12)15/h4-5,7-8,16H,2-3,6,9-11H2,1H3
InChIKeyRLEWKKDYHBVGHA-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(butylamino)propyl 2-fluorobenzoate 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

tridecyl 2-fluorobenzoate
CID 579690
3-methoxypropyl 2-fluorobenzoate
CID 63297243
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-(butylamino)butyl 2-fluorobenzoate
CID 82532208
CID 172705473
CID 172705473
butyl 2-amino-3-fluorobenzoate
CID 80502132
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)propyl 2-fluorobenzoate?
The IUPAC name of 3-(butylamino)propyl 2-fluorobenzoate (CID 82532341) is 3-(butylamino)propyl 2-fluorobenzoate.
What is the SMILES notation for 3-(butylamino)propyl 2-fluorobenzoate?
The canonical SMILES for 3-(butylamino)propyl 2-fluorobenzoate is CCCCNCCCOC(=O)c1ccccc1F.
What is the InChIKey of 3-(butylamino)propyl 2-fluorobenzoate?
The InChIKey is RLEWKKDYHBVGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-2-3-9-16-10-6-11-18-14(17)12-7-4-5-8-13(12)15/h4-5,7-8,16H,2-3,6,9-11H2,1H3.
What are the key properties of 3-(butylamino)propyl 2-fluorobenzoate?
3-(butylamino)propyl 2-fluorobenzoate has a molecular weight of 253.32 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)propyl 2-fluorobenzoate is sourced from PubChem (CID 82532341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).