2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal

C12H17F5O2 — CID 10266098

IUPAC2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal
SMILESCCOC(C=O)(C1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-2-19-10(8-18,9-6-4-3-5-7-9)11(13,14)12(15,16)17/h8-9H,2-7H2,1H3
InChIKeyAGWYYNMCHCBMLP-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.74
Rot. Bonds5

About 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal

2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal (PubChem CID 10266098) has the molecular formula C12H17F5O2 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal.

Molecular Properties

Compound Name2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal
PubChem CID10266098
Molecular FormulaC12H17F5O2
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal
SMILESCCOC(C=O)(C1CCCCC1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O2/c1-2-19-10(8-18,9-6-4-3-5-7-9)11(13,14)12(15,16)17/h8-9H,2-7H2,1H3
InChIKeyAGWYYNMCHCBMLP-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Difluorocyclohexyl)-2-methoxyacetaldehyde
CID 155819576
4,4-Difluoro-1-methoxycyclohexane-1-carbaldehyde
CID 155821930
1-(4,4-Difluoro-1-methoxycyclohexyl)-2-methylpropan-1-one
CID 89692015
10-Cyclohexyloxy-2-(1,1,2,2,2-pentafluoroethyl)decanal
CID 91269317
4-(Trifluoromethyl)-1-(2,2,3-trimethylbutoxy)cyclohexane-1-carbaldehyde
CID 134199491
1-(4,4-Difluoro-1-methoxycyclohexyl)-2-methylbutan-1-one
CID 145610245
1-(2-Methylpropoxy)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 146330728
1-Butoxy-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
CID 155200981
2-Methyl-2-(3-methylbutoxy)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-one
CID 155200982
1-[1-(2,2,3,3-Tetrafluoropropoxy)cyclohexyl]ethanone
CID 167251937
Ethyl 3-(4,4-difluorocyclohexyl)-2-oxobutanoate
CID 175289545
2-Methyl-1-[1-(2,2,3,3-tetrafluoropropoxy)cyclohexyl]propan-1-one
CID 176614493

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
The IUPAC name of 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal (CID 10266098) is 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal.
What is the SMILES notation for 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
The canonical SMILES for 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal is CCOC(C=O)(C1CCCCC1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
The InChIKey is AGWYYNMCHCBMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O2/c1-2-19-10(8-18,9-6-4-3-5-7-9)11(13,14)12(15,16)17/h8-9H,2-7H2,1H3.
What are the key properties of 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal?
2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal has a molecular weight of 288.26 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-ethoxy-3,3,4,4,4-pentafluorobutanal is sourced from PubChem (CID 10266098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).