[2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate

C16H20FNO3 — CID 3325928

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)NCC1CCCCC1
InChIInChI=1S/C16H20FNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)
InChIKeyFKFDJIMYUBNFOT-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.68
Rot. Bonds5

About [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate (PubChem CID 3325928) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate
PubChem CID3325928
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1)NCC1CCCCC1
InChIInChI=1S/C16H20FNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)
InChIKeyFKFDJIMYUBNFOT-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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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate (CID 3325928) is [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate is O=C(COC(=O)c1ccc(F)cc1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate?
The InChIKey is FKFDJIMYUBNFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-14-8-6-13(7-9-14)16(20)21-11-15(19)18-10-12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 4-fluorobenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-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] 4-fluorobenzoate is sourced from PubChem (CID 3325928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).