3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide

C13H23F2NO3 — CID 103209051

IUPAC3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide
SMILESCC1CCC(CO)(NC(=O)CCOCC(F)F)CC1
InChIInChI=1S/C13H23F2NO3/c1-10-2-5-13(9-17,6-3-10)16-12(18)4-7-19-8-11(14)15/h10-11,17H,2-9H2,1H3,(H,16,18)
InChIKeyFSNMFTJBKIXZGL-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.72
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide

3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide (PubChem CID 103209051) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide
PubChem CID103209051
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Name3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide
SMILESCC1CCC(CO)(NC(=O)CCOCC(F)F)CC1
InChIInChI=1S/C13H23F2NO3/c1-10-2-5-13(9-17,6-3-10)16-12(18)4-7-19-8-11(14)15/h10-11,17H,2-9H2,1H3,(H,16,18)
InChIKeyFSNMFTJBKIXZGL-UHFFFAOYSA-N
XLogP1.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide (CID 103209051) is 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide is CC1CCC(CO)(NC(=O)CCOCC(F)F)CC1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide?
The InChIKey is FSNMFTJBKIXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-10-2-5-13(9-17,6-3-10)16-12(18)4-7-19-8-11(14)15/h10-11,17H,2-9H2,1H3,(H,16,18).
What are the key properties of 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide?
3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide has a molecular weight of 279.33 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]propanamide is sourced from PubChem (CID 103209051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).