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

C12H21F2NO2 — CID 107486409

IUPAC1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CN(CCO)CC(F)F)CCCCC1
InChIInChI=1S/C12H21F2NO2/c13-11(14)8-15(6-7-16)9-12(10-17)4-2-1-3-5-12/h10-11,16H,1-9H2
InChIKeyNMYFJAWTMMQQDA-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.70
Rot. Bonds7

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

1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde (PubChem CID 107486409) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde
PubChem CID107486409
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde
SMILESO=CC1(CN(CCO)CC(F)F)CCCCC1
InChIInChI=1S/C12H21F2NO2/c13-11(14)8-15(6-7-16)9-12(10-17)4-2-1-3-5-12/h10-11,16H,1-9H2
InChIKeyNMYFJAWTMMQQDA-UHFFFAOYSA-N
XLogP1.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.70
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]cyclohexane-1-carbaldehyde?
The IUPAC name of 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde (CID 107486409) is 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde is O=CC1(CN(CCO)CC(F)F)CCCCC1.
What is the InChIKey of 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde?
The InChIKey is NMYFJAWTMMQQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c13-11(14)8-15(6-7-16)9-12(10-17)4-2-1-3-5-12/h10-11,16H,1-9H2.
What are the key properties of 1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde?
1-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]cyclohexane-1-carbaldehyde has a molecular weight of 249.30 g/mol, XLogP of 1.70, 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]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 107486409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).