[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

C17H21F2NO4 — CID 4779643

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F2NO4/c1-11-4-2-3-5-14(11)20-15(21)10-23-16(22)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,14,17H,2-5,10H2,1H3,(H,20,21)
InChIKeyJZMYGYIJMXPKJP-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.14
Rot. Bonds6

About [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 4779643) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID4779643
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESCC1CCCCC1NC(=O)COC(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F2NO4/c1-11-4-2-3-5-14(11)20-15(21)10-23-16(22)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,14,17H,2-5,10H2,1H3,(H,20,21)
InChIKeyJZMYGYIJMXPKJP-UHFFFAOYSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 4779643) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is CC1CCCCC1NC(=O)COC(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is JZMYGYIJMXPKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-11-4-2-3-5-14(11)20-15(21)10-23-16(22)12-6-8-13(9-7-12)24-17(18)19/h6-9,11,14,17H,2-5,10H2,1H3,(H,20,21).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 341.35 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 4779643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).