1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde

C13H23FO — CID 164661464

IUPAC1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde
SMILESCC1(C)CC(C)(C)CC(C=O)(CCF)C1
InChIInChI=1S/C13H23FO/c1-11(2)7-12(3,4)9-13(8-11,10-15)5-6-14/h10H,5-9H2,1-4H3
InChIKeyGMCMINJTZQZHRO-UHFFFAOYSA-N
MW214.32 g/mol
LogP3.77
Rot. Bonds3

About 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde

1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde (PubChem CID 164661464) has the molecular formula C13H23FO and a molecular weight of 214.32 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde
PubChem CID164661464
Molecular FormulaC13H23FO
Molecular Weight214.32 g/mol
Exact Mass214.17
IUPAC Name1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde
SMILESCC1(C)CC(C)(C)CC(C=O)(CCF)C1
InChIInChI=1S/C13H23FO/c1-11(2)7-12(3,4)9-13(8-11,10-15)5-6-14/h10H,5-9H2,1-4H3
InChIKeyGMCMINJTZQZHRO-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.32
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde?
The IUPAC name of 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde (CID 164661464) is 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde is CC1(C)CC(C)(C)CC(C=O)(CCF)C1.
What is the InChIKey of 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde?
The InChIKey is GMCMINJTZQZHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO/c1-11(2)7-12(3,4)9-13(8-11,10-15)5-6-14/h10H,5-9H2,1-4H3.
What are the key properties of 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde?
1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde has a molecular weight of 214.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3,3,5,5-tetramethylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 164661464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).