[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate

C16H20FNO3 — CID 8612564

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCC1CCCCC1
InChIInChI=1S/C16H20FNO3/c17-14-8-4-7-13(9-14)16(20)21-11-15(19)18-10-12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,18,19)
InChIKeyJNRUMKLYRWEKFK-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.68
Rot. Bonds5

About [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate (PubChem CID 8612564) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
PubChem CID8612564
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCC1CCCCC1
InChIInChI=1S/C16H20FNO3/c17-14-8-4-7-13(9-14)16(20)21-11-15(19)18-10-12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,18,19)
InChIKeyJNRUMKLYRWEKFK-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 2382552
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198561
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
CID 2455236
[2-(cyclohexylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580285
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7373516
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530671
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate (CID 8612564) is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate is O=C(COC(=O)c1cccc(F)c1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is JNRUMKLYRWEKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-14-8-4-7-13(9-14)16(20)21-11-15(19)18-10-12-5-2-1-3-6-12/h4,7-9,12H,1-3,5-6,10-11H2,(H,18,19).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 293.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).