3-(propylamino)propyl 3,4-difluorobenzoate

C13H17F2NO2 — CID 82532695

IUPAC3-(propylamino)propyl 3,4-difluorobenzoate
SMILESCCCNCCCOC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-2-6-16-7-3-8-18-13(17)10-4-5-11(14)12(15)9-10/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyZMEWQPUKTRPLCK-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.51
Rot. Bonds7

About 3-(propylamino)propyl 3,4-difluorobenzoate

3-(propylamino)propyl 3,4-difluorobenzoate (PubChem CID 82532695) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-(propylamino)propyl 3,4-difluorobenzoate.

Molecular Properties

Compound Name3-(propylamino)propyl 3,4-difluorobenzoate
PubChem CID82532695
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-(propylamino)propyl 3,4-difluorobenzoate
SMILESCCCNCCCOC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-2-6-16-7-3-8-18-13(17)10-4-5-11(14)12(15)9-10/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyZMEWQPUKTRPLCK-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)ethyl 3,4-difluorobenzoate
CID 82532364
tetradecyl 3,4-difluorobenzoate
CID 91717371
3-(propylamino)propyl 4-methylbenzoate
CID 82532730
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
butyl 4-fluoro-3-methylbenzoate
CID 63297434
butyl 3-chloro-4-fluorobenzoate
CID 79020284
butyl 4-chloro-3-fluorobenzoate
CID 107989502
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
hept-6-ynyl 3,4-difluorobenzoate
CID 75450729

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)propyl 3,4-difluorobenzoate?
The IUPAC name of 3-(propylamino)propyl 3,4-difluorobenzoate (CID 82532695) is 3-(propylamino)propyl 3,4-difluorobenzoate.
What is the SMILES notation for 3-(propylamino)propyl 3,4-difluorobenzoate?
The canonical SMILES for 3-(propylamino)propyl 3,4-difluorobenzoate is CCCNCCCOC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-(propylamino)propyl 3,4-difluorobenzoate?
The InChIKey is ZMEWQPUKTRPLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-6-16-7-3-8-18-13(17)10-4-5-11(14)12(15)9-10/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of 3-(propylamino)propyl 3,4-difluorobenzoate?
3-(propylamino)propyl 3,4-difluorobenzoate has a molecular weight of 257.28 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)propyl 3,4-difluorobenzoate is sourced from PubChem (CID 82532695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).