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

C19H23ClFNO3 — CID 3496159

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23ClFNO3/c1-13(19(24)22-11-10-14-6-3-2-4-7-14)25-18(23)12-15-16(20)8-5-9-17(15)21/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,22,24)
InChIKeyQSMZQNXWZXJVLJ-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.96
Rot. Bonds7

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

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 3496159) has the molecular formula C19H23ClFNO3 and a molecular weight of 367.85 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID3496159
Molecular FormulaC19H23ClFNO3
Molecular Weight367.85 g/mol
Exact Mass367.14
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H23ClFNO3/c1-13(19(24)22-11-10-14-6-3-2-4-7-14)25-18(23)12-15-16(20)8-5-9-17(15)21/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,22,24)
InChIKeyQSMZQNXWZXJVLJ-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.96
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 [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (CID 3496159) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate is CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is QSMZQNXWZXJVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO3/c1-13(19(24)22-11-10-14-6-3-2-4-7-14)25-18(23)12-15-16(20)8-5-9-17(15)21/h5-6,8-9,13H,2-4,7,10-12H2,1H3,(H,22,24).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 367.85 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 3496159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).