[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate

C17H19F2NO3 — CID 2554766

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NCCC1=CCCCC1
InChIInChI=1S/C17H19F2NO3/c18-13-6-7-14(15(19)10-13)17(22)23-11-16(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11H2,(H,20,21)
InChIKeyBHUUQEFOLNTAAU-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.13
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2554766) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2554766
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NCCC1=CCCCC1
InChIInChI=1S/C17H19F2NO3/c18-13-6-7-14(15(19)10-13)17(22)23-11-16(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11H2,(H,20,21)
InChIKeyBHUUQEFOLNTAAU-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate (CID 2554766) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is BHUUQEFOLNTAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c18-13-6-7-14(15(19)10-13)17(22)23-11-16(21)20-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11H2,(H,20,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 323.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2554766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).