[2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C16H19ClFNO3 — CID 2363527

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCC1CCCCC1
InChIInChI=1S/C16H19ClFNO3/c17-12-7-4-8-13(18)15(12)16(21)22-10-14(20)19-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
InChIKeyUZZHDIXNUXOYOQ-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.33
Rot. Bonds5

About [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 2363527) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID2363527
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1Cl)NCC1CCCCC1
InChIInChI=1S/C16H19ClFNO3/c17-12-7-4-8-13(18)15(12)16(21)22-10-14(20)19-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
InChIKeyUZZHDIXNUXOYOQ-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.33
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] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 2363527) is [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is O=C(COC(=O)c1c(F)cccc1Cl)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is UZZHDIXNUXOYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c17-12-7-4-8-13(18)15(12)16(21)22-10-14(20)19-9-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 327.78 g/mol, XLogP of 3.33, 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] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2363527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).