[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C18H21ClFNO3 — CID 2547991

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClFNO3/c19-15-7-4-8-16(20)14(15)11-18(23)24-12-17(22)21-10-9-13-5-2-1-3-6-13/h4-5,7-8H,1-3,6,9-12H2,(H,21,22)
InChIKeyVXEHKEOKLFDWCX-UHFFFAOYSA-N
MW353.82 g/mol
LogP3.57
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 2547991) has the molecular formula C18H21ClFNO3 and a molecular weight of 353.82 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID2547991
Molecular FormulaC18H21ClFNO3
Molecular Weight353.82 g/mol
Exact Mass353.12
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)NCCC1=CCCCC1
InChIInChI=1S/C18H21ClFNO3/c19-15-7-4-8-16(20)14(15)11-18(23)24-12-17(22)21-10-9-13-5-2-1-3-6-13/h4-5,7-8H,1-3,6,9-12H2,(H,21,22)
InChIKeyVXEHKEOKLFDWCX-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 2547991) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is O=C(COC(=O)Cc1c(F)cccc1Cl)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is VXEHKEOKLFDWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO3/c19-15-7-4-8-16(20)14(15)11-18(23)24-12-17(22)21-10-9-13-5-2-1-3-6-13/h4-5,7-8H,1-3,6,9-12H2,(H,21,22).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 353.82 g/mol, XLogP of 3.57, 7 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-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 2547991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).