[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

C17H21ClFNO3 — CID 7840779

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFNO3/c18-14-10-13(7-8-15(14)19)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,20,21)
InChIKeyQYAYJAZKNSERCK-UHFFFAOYSA-N
MW341.81 g/mol
LogP4.32
Rot. Bonds6

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (PubChem CID 7840779) has the molecular formula C17H21ClFNO3 and a molecular weight of 341.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
PubChem CID7840779
Molecular FormulaC17H21ClFNO3
Molecular Weight341.81 g/mol
Exact Mass341.12
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
SMILESO=C(COC(=O)CCC1CCCCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFNO3/c18-14-10-13(7-8-15(14)19)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,20,21)
InChIKeyQYAYJAZKNSERCK-UHFFFAOYSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate (CID 7840779) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is O=C(COC(=O)CCC1CCCCC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
The InChIKey is QYAYJAZKNSERCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO3/c18-14-10-13(7-8-15(14)19)20-16(21)11-23-17(22)9-6-12-4-2-1-3-5-12/h7-8,10,12H,1-6,9,11H2,(H,20,21).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate has a molecular weight of 341.81 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclohexylpropanoate is sourced from PubChem (CID 7840779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).