1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde

C13H23F2NO2 — CID 107486406

IUPAC1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CN(CCO)CC(F)F)C1
InChIInChI=1S/C13H23F2NO2/c1-11-3-2-4-13(7-11,10-18)9-16(5-6-17)8-12(14)15/h10-12,17H,2-9H2,1H3
InChIKeyHLPSWQVEIOIBTM-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.94
Rot. Bonds7

About 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde

1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde (PubChem CID 107486406) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde
PubChem CID107486406
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CN(CCO)CC(F)F)C1
InChIInChI=1S/C13H23F2NO2/c1-11-3-2-4-13(7-11,10-18)9-16(5-6-17)8-12(14)15/h10-12,17H,2-9H2,1H3
InChIKeyHLPSWQVEIOIBTM-UHFFFAOYSA-N
XLogP1.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde (CID 107486406) is 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde is CC1CCCC(C=O)(CN(CCO)CC(F)F)C1.
What is the InChIKey of 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
The InChIKey is HLPSWQVEIOIBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-11-3-2-4-13(7-11,10-18)9-16(5-6-17)8-12(14)15/h10-12,17H,2-9H2,1H3.
What are the key properties of 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde has a molecular weight of 263.33 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 107486406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).