[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate

C17H20FNO3 — CID 2413558

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCCC1=CCCCC1
InChIInChI=1S/C17H20FNO3/c18-15-8-4-7-14(11-15)17(21)22-12-16(20)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,20)
InChIKeyKCCSSPDPIPPTPO-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.99
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 2413558) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID2413558
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCCC1=CCCCC1
InChIInChI=1S/C17H20FNO3/c18-15-8-4-7-14(11-15)17(21)22-12-16(20)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,20)
InChIKeyKCCSSPDPIPPTPO-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2318
CID 2318
CID 10770
CID 10770
CID 198015
CID 198015
CID 4065
CID 4065
CID 102426
CID 102426
CID 5131781
CID 5131781
CID 44143092
CID 44143092
CID 2431145
CID 2431145
CID 6604266
CID 6604266
CID 6604374
CID 6604374
CID 1262752
CID 1262752
CID 1615713
CID 1615713

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate (CID 2413558) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate is O=C(COC(=O)c1cccc(F)c1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is KCCSSPDPIPPTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c18-15-8-4-7-14(11-15)17(21)22-12-16(20)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 305.35 g/mol, XLogP of 2.99, 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] 3-fluorobenzoate is sourced from PubChem (CID 2413558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).