3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde

C10H15F3O — CID 131142601

IUPAC3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CC(F)(F)F)C1
InChIInChI=1S/C10H15F3O/c1-8-3-2-4-9(5-8,7-14)6-10(11,12)13/h7-8H,2-6H2,1H3
InChIKeyHQZDVTBGFBWVQZ-UHFFFAOYSA-N
MW208.22 g/mol
LogP3.33
Rot. Bonds2

About 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde

3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde (PubChem CID 131142601) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
PubChem CID131142601
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
SMILESCC1CCCC(C=O)(CC(F)(F)F)C1
InChIInChI=1S/C10H15F3O/c1-8-3-2-4-9(5-8,7-14)6-10(11,12)13/h7-8H,2-6H2,1H3
InChIKeyHQZDVTBGFBWVQZ-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-methylcyclohexane-1-carbaldehyde
CID 130704241
3-methyl-1-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]cyclohexane-1-carbaldehyde
CID 112664595
1-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
CID 114681869
1-(2-hydroxyethyl)-3-methylcyclopentane-1-carbaldehyde
CID 131143277
1-but-2-ynyl-3-methylcyclopentane-1-carbaldehyde
CID 130672813
N-[(1-hydroxy-3-methylcyclohexyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79039779
1-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3-methylcyclohexane-1-carbaldehyde
CID 66377530
3-methyl-1-[(3,3,3-trifluoropropylamino)methyl]cyclohexan-1-ol
CID 65121175
3-tert-butyl-1-(2-methylprop-2-enyl)cyclohexane-1-carbaldehyde
CID 22914112
1-(chloromethyl)-3-ethylcyclohexane-1-carbaldehyde
CID 131189795
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492175
ethane;trans-(1S,3R)-1-fluoro-3-methyl-1-propylcyclohexane
CID 145106735

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde (CID 131142601) is 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde is CC1CCCC(C=O)(CC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde?
The InChIKey is HQZDVTBGFBWVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O/c1-8-3-2-4-9(5-8,7-14)6-10(11,12)13/h7-8H,2-6H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde?
3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde has a molecular weight of 208.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 131142601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).