[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate

C18H21F2NO3 — CID 3976873

IUPAC[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESCC(OC(=O)c1c(F)cccc1F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21F2NO3/c1-12(17(22)21-11-10-13-6-3-2-4-7-13)24-18(23)16-14(19)8-5-9-15(16)20/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,21,22)
InChIKeyHUKIAADINMRNJC-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.52
Rot. Bonds6

About [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate (PubChem CID 3976873) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
PubChem CID3976873
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
SMILESCC(OC(=O)c1c(F)cccc1F)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21F2NO3/c1-12(17(22)21-11-10-13-6-3-2-4-7-13)24-18(23)16-14(19)8-5-9-15(16)20/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,21,22)
InChIKeyHUKIAADINMRNJC-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.52
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

Benfluorex
CID 2318
Hexylcaine
CID 10770
Hexylcaine Hydrochloride
CID 102426
2-Propanol, 1-(cyclohexylamino)-, 2-benzoate, (S)-
CID 6604266
Benfluorex, (S)-
CID 6604374
2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752
2-(4-Fluorophenyl)-2-oxoethyl [(phenylacetyl)amino]acetate
CID 1615713
[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 2100132
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2334847
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2363527
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2366548

Frequently Asked Questions

What is the IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The IUPAC name of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate (CID 3976873) is [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The canonical SMILES for [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate is CC(OC(=O)c1c(F)cccc1F)C(=O)NCCC1=CCCCC1.
What is the InChIKey of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate?
The InChIKey is HUKIAADINMRNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO3/c1-12(17(22)21-11-10-13-6-3-2-4-7-13)24-18(23)16-14(19)8-5-9-15(16)20/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,21,22).
What are the key properties of [1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate?
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,6-difluorobenzoate has a molecular weight of 337.37 g/mol, XLogP of 3.52, 6 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] 2,6-difluorobenzoate is sourced from PubChem (CID 3976873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).