[butyl(1-fluoroethyl)amino] benzoate

C13H18FNO2 — CID 134303727

IUPAC[butyl(1-fluoroethyl)amino] benzoate
SMILESCCCCN(OC(=O)c1ccccc1)C(C)F
InChIInChI=1S/C13H18FNO2/c1-3-4-10-15(11(2)14)17-13(16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyCAMXDSHITIOZDF-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.18
Rot. Bonds6

About [butyl(1-fluoroethyl)amino] benzoate

[butyl(1-fluoroethyl)amino] benzoate (PubChem CID 134303727) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is [butyl(1-fluoroethyl)amino] benzoate.

Molecular Properties

Compound Name[butyl(1-fluoroethyl)amino] benzoate
PubChem CID134303727
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name[butyl(1-fluoroethyl)amino] benzoate
SMILESCCCCN(OC(=O)c1ccccc1)C(C)F
InChIInChI=1S/C13H18FNO2/c1-3-4-10-15(11(2)14)17-13(16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyCAMXDSHITIOZDF-UHFFFAOYSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [butyl(1-fluoroethyl)amino] benzoate?
The IUPAC name of [butyl(1-fluoroethyl)amino] benzoate (CID 134303727) is [butyl(1-fluoroethyl)amino] benzoate.
What is the SMILES notation for [butyl(1-fluoroethyl)amino] benzoate?
The canonical SMILES for [butyl(1-fluoroethyl)amino] benzoate is CCCCN(OC(=O)c1ccccc1)C(C)F.
What is the InChIKey of [butyl(1-fluoroethyl)amino] benzoate?
The InChIKey is CAMXDSHITIOZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-4-10-15(11(2)14)17-13(16)12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of [butyl(1-fluoroethyl)amino] benzoate?
[butyl(1-fluoroethyl)amino] benzoate has a molecular weight of 239.29 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(1-fluoroethyl)amino] benzoate is sourced from PubChem (CID 134303727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).