4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine

C14H22FNO2 — CID 14127564

IUPAC4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine
SMILESCCOC(CC(CN)c1ccccc1F)OCC
InChIInChI=1S/C14H22FNO2/c1-3-17-14(18-4-2)9-11(10-16)12-7-5-6-8-13(12)15/h5-8,11,14H,3-4,9-10,16H2,1-2H3
InChIKeyQCJSCLCSGWHPGR-UHFFFAOYSA-N
MW255.33 g/mol
LogP2.66
Rot. Bonds8

About 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine

4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine (PubChem CID 14127564) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine
PubChem CID14127564
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine
SMILESCCOC(CC(CN)c1ccccc1F)OCC
InChIInChI=1S/C14H22FNO2/c1-3-17-14(18-4-2)9-11(10-16)12-7-5-6-8-13(12)15/h5-8,11,14H,3-4,9-10,16H2,1-2H3
InChIKeyQCJSCLCSGWHPGR-UHFFFAOYSA-N
XLogP2.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine?
The IUPAC name of 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine (CID 14127564) is 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine.
What is the SMILES notation for 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine?
The canonical SMILES for 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine is CCOC(CC(CN)c1ccccc1F)OCC.
What is the InChIKey of 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine?
The InChIKey is QCJSCLCSGWHPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-3-17-14(18-4-2)9-11(10-16)12-7-5-6-8-13(12)15/h5-8,11,14H,3-4,9-10,16H2,1-2H3.
What are the key properties of 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine?
4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine has a molecular weight of 255.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2-(2-fluorophenyl)butan-1-amine is sourced from PubChem (CID 14127564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).