N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide

C13H22F3NO3 — CID 79543694

IUPACN-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOCC(O)CN(C)C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-17(7-11(18)8-20-2)12(19)9-4-3-5-10(6-9)13(14,15)16/h9-11,18H,3-8H2,1-2H3
InChIKeyIIOPMVFVAVEGAT-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.82
Rot. Bonds5

About N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 79543694) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID79543694
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC NameN-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOCC(O)CN(C)C(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-17(7-11(18)8-20-2)12(19)9-4-3-5-10(6-9)13(14,15)16/h9-11,18H,3-8H2,1-2H3
InChIKeyIIOPMVFVAVEGAT-UHFFFAOYSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 79543694) is N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide is COCC(O)CN(C)C(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is IIOPMVFVAVEGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-17(7-11(18)8-20-2)12(19)9-4-3-5-10(6-9)13(14,15)16/h9-11,18H,3-8H2,1-2H3.
What are the key properties of N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 297.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 79543694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).