2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal

C11H17F3O2 — CID 10014423

IUPAC2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal
SMILESCCOC(C=O)(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-2-16-10(8-15,11(12,13)14)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeySDMHVWCWMGNLHP-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.10
Rot. Bonds4

About 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal

2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal (PubChem CID 10014423) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal.

Molecular Properties

Compound Name2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal
PubChem CID10014423
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal
SMILESCCOC(C=O)(C1CCCCC1)C(F)(F)F
InChIInChI=1S/C11H17F3O2/c1-2-16-10(8-15,11(12,13)14)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3
InChIKeySDMHVWCWMGNLHP-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.10
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

2-Cyclohexyl-2-ethoxyacetaldehyde
CID 105434553
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
1-[(2S)-5,5-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692478
1-[(2R)-5,5-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692481
1-[(2R)-4,4-difluoro-2-methyloxan-2-yl]-2-methylpropan-1-one
CID 89692494
3-(1-Ethoxy-4,4-difluorocyclohexyl)propanal
CID 122552727
4-Butyl-2-(2,2-difluoroethoxy)-2-methyldecan-3-one
CID 130457369
(6R)-3,3-difluoro-10-methyl-1-oxaspiro[5.5]undecan-11-one
CID 130457373
1-[(2R)-2-ethyl-5,5-difluorooxan-2-yl]-2-methylpropan-1-one
CID 130457673
4-(Trifluoromethyl)-1-(2,2,3-trimethylbutoxy)cyclohexane-1-carbaldehyde
CID 134199491

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal?
The IUPAC name of 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal (CID 10014423) is 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal.
What is the SMILES notation for 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal?
The canonical SMILES for 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal is CCOC(C=O)(C1CCCCC1)C(F)(F)F.
What is the InChIKey of 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal?
The InChIKey is SDMHVWCWMGNLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-2-16-10(8-15,11(12,13)14)9-6-4-3-5-7-9/h8-9H,2-7H2,1H3.
What are the key properties of 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal?
2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal has a molecular weight of 238.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-ethoxy-3,3,3-trifluoropropanal is sourced from PubChem (CID 10014423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).