3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde

C8H11F3O2 — CID 84733338

IUPAC3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESO=CC1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)7(13)3-1-2-6(4-7)5-12/h5-6,13H,1-4H2
InChIKeyPVMGRLHTGCFSNM-UHFFFAOYSA-N
MW196.17 g/mol
LogP1.67
Rot. Bonds1

About 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde

3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde (PubChem CID 84733338) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
PubChem CID84733338
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESO=CC1CCCC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H11F3O2/c9-8(10,11)7(13)3-1-2-6(4-7)5-12/h5-6,13H,1-4H2
InChIKeyPVMGRLHTGCFSNM-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hydroxyisohexyl-3-cyclohexane carboxaldehyde
CID 87269184
2-[4-Hydroxy-4-(trifluoromethyl)cyclohexyl]acetaldehyde
CID 84734421
2-[3-Hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde
CID 84734422
3-Methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 84734437
1-[3-Hydroxy-3-(trifluoromethyl)cyclohexyl]ethanone
CID 84734438
2-[1-Hydroxy-3-(trifluoromethyl)cyclohexyl]acetaldehyde
CID 114795267
3-Hydroxy-3-methylcyclohexane-1-carbaldehyde
CID 84731169
(1R,3S,5S)-3-hydroxy-5-methylcyclohexane-1-carbaldehyde
CID 89107893
5-Hydroxycyclohexane-1,3-dicarbaldehyde
CID 89231600
3-Hydroxy-5-methylcyclohexane-1-carbaldehyde
CID 146991456
1-Hydroxy-3-methylcyclohexane-1-carbaldehyde
CID 174465649
3-(1-Hydroxy-3,5-dimethylcyclohexyl)propanal
CID 126976930

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde (CID 84733338) is 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde is O=CC1CCCC(O)(C(F)(F)F)C1.
What is the InChIKey of 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The InChIKey is PVMGRLHTGCFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c9-8(10,11)7(13)3-1-2-6(4-7)5-12/h5-6,13H,1-4H2.
What are the key properties of 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde has a molecular weight of 196.17 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 84733338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).