3-(1-ethoxy-4,4-difluorocyclohexyl)propanal

C11H18F2O2 — CID 122552727

IUPAC3-(1-ethoxy-4,4-difluorocyclohexyl)propanal
SMILESCCOC1(CCC=O)CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O2/c1-2-15-10(4-3-9-14)5-7-11(12,13)8-6-10/h9H,2-8H2,1H3
InChIKeySPHXHNGMCJVBNJ-UHFFFAOYSA-N
MW220.26 g/mol
LogP2.95
Rot. Bonds5

About 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal

3-(1-ethoxy-4,4-difluorocyclohexyl)propanal (PubChem CID 122552727) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal.

Molecular Properties

Compound Name3-(1-ethoxy-4,4-difluorocyclohexyl)propanal
PubChem CID122552727
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name3-(1-ethoxy-4,4-difluorocyclohexyl)propanal
SMILESCCOC1(CCC=O)CCC(F)(F)CC1
InChIInChI=1S/C11H18F2O2/c1-2-15-10(4-3-9-14)5-7-11(12,13)8-6-10/h9H,2-8H2,1H3
InChIKeySPHXHNGMCJVBNJ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Difluoro-1-methoxycyclohexane-1-carbaldehyde
CID 155821930
2-(4-Fluoro-2-propan-2-yloxycyclohexyl)acetaldehyde
CID 118649401
3-(4,4-Difluoro-1-methoxycyclohexyl)propanal
CID 122552707
1-(2-Methylpropoxy)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 146330728
1-Butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 155200981
3-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-2,2-dimethylpropanal
CID 164081070
4-[(2-Methylpropan-2-yl)oxymethyl]heptanal;1,1,1-trifluoropropane
CID 176971137
2-Cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal
CID 10014423
2-(Cyclohexylmethyl)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropentanal
CID 10020872
2-(Cyclohexylmethyl)-2-ethoxy-3,3,4,4,4-pentafluorobutanal
CID 10470159
Methyl 3-(1-ethoxycyclohexyl)-2,3,3-trifluoropropanoate
CID 101152576
1-(1-Ethoxycyclohexyl)-4,4,4-trifluorobutan-1-one
CID 116748274

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal?
The IUPAC name of 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal (CID 122552727) is 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal.
What is the SMILES notation for 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal?
The canonical SMILES for 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal is CCOC1(CCC=O)CCC(F)(F)CC1.
What is the InChIKey of 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal?
The InChIKey is SPHXHNGMCJVBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-2-15-10(4-3-9-14)5-7-11(12,13)8-6-10/h9H,2-8H2,1H3.
What are the key properties of 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal?
3-(1-ethoxy-4,4-difluorocyclohexyl)propanal has a molecular weight of 220.26 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-4,4-difluorocyclohexyl)propanal is sourced from PubChem (CID 122552727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).