1-(propylamino)propan-2-yl 2-fluorobenzoate

C13H18FNO2 — CID 82532670

IUPAC1-(propylamino)propan-2-yl 2-fluorobenzoate
SMILESCCCNCC(C)OC(=O)c1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-3-8-15-9-10(2)17-13(16)11-6-4-5-7-12(11)14/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyOTZXOHASGWAUTO-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.37
Rot. Bonds6

About 1-(propylamino)propan-2-yl 2-fluorobenzoate

1-(propylamino)propan-2-yl 2-fluorobenzoate (PubChem CID 82532670) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 1-(propylamino)propan-2-yl 2-fluorobenzoate.

Molecular Properties

Compound Name1-(propylamino)propan-2-yl 2-fluorobenzoate
PubChem CID82532670
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name1-(propylamino)propan-2-yl 2-fluorobenzoate
SMILESCCCNCC(C)OC(=O)c1ccccc1F
InChIInChI=1S/C13H18FNO2/c1-3-8-15-9-10(2)17-13(16)11-6-4-5-7-12(11)14/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyOTZXOHASGWAUTO-UHFFFAOYSA-N
XLogP2.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.37
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

pent-4-yn-2-yl 2-fluorobenzoate
CID 167882437
1-(butylamino)propan-2-yl 4-fluorobenzoate
CID 82532294
1-(dimethylamino)ethyl 2-fluorobenzoate
CID 175337343
3-(butylamino)propyl 2-fluorobenzoate
CID 82532341
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508540
[(2S)-1-morpholin-4-ylpropan-2-yl] 2-fluorobenzoate
CID 844339
1-(propylamino)propan-2-yl 2-(4-chlorophenyl)acetate
CID 82532660
2-(butylamino)butyl 2-fluorobenzoate
CID 82532208
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508676
3-(2-fluorophenoxy)-2-methyl-N-propylpropan-1-amine
CID 62453534

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)propan-2-yl 2-fluorobenzoate?
The IUPAC name of 1-(propylamino)propan-2-yl 2-fluorobenzoate (CID 82532670) is 1-(propylamino)propan-2-yl 2-fluorobenzoate.
What is the SMILES notation for 1-(propylamino)propan-2-yl 2-fluorobenzoate?
The canonical SMILES for 1-(propylamino)propan-2-yl 2-fluorobenzoate is CCCNCC(C)OC(=O)c1ccccc1F.
What is the InChIKey of 1-(propylamino)propan-2-yl 2-fluorobenzoate?
The InChIKey is OTZXOHASGWAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-8-15-9-10(2)17-13(16)11-6-4-5-7-12(11)14/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of 1-(propylamino)propan-2-yl 2-fluorobenzoate?
1-(propylamino)propan-2-yl 2-fluorobenzoate has a molecular weight of 239.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)propan-2-yl 2-fluorobenzoate is sourced from PubChem (CID 82532670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).