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

C13H22F3NO2 — CID 107486448

IUPAC1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CN(CCO)CC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-11-3-2-4-12(7-11,10-19)8-17(5-6-18)9-13(14,15)16/h10-11,18H,2-9H2,1H3
InChIKeyRTHMDKWNAQFKEH-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.24
Rot. Bonds6

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

1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde (PubChem CID 107486448) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde
PubChem CID107486448
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CN(CCO)CC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-11-3-2-4-12(7-11,10-19)8-17(5-6-18)9-13(14,15)16/h10-11,18H,2-9H2,1H3
InChIKeyRTHMDKWNAQFKEH-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.24
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-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde (CID 107486448) is 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde is CC1CCCC(C=O)(CN(CCO)CC(F)(F)F)C1.
What is the InChIKey of 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
The InChIKey is RTHMDKWNAQFKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-11-3-2-4-12(7-11,10-19)8-17(5-6-18)9-13(14,15)16/h10-11,18H,2-9H2,1H3.
What are the key properties of 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde?
1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde has a molecular weight of 281.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 107486448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).