1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde

C13H21F3O2 — CID 134219787

IUPAC1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCCOC(C)(C)C1(C=O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O2/c1-4-18-11(2,3)12(9-17)7-5-10(6-8-12)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyZMVKBIQBFPGGJD-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.74
Rot. Bonds4

About 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde

1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde (PubChem CID 134219787) has the molecular formula C13H21F3O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
PubChem CID134219787
Molecular FormulaC13H21F3O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCCOC(C)(C)C1(C=O)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H21F3O2/c1-4-18-11(2,3)12(9-17)7-5-10(6-8-12)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyZMVKBIQBFPGGJD-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde (CID 134219787) is 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde is CCOC(C)(C)C1(C=O)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The InChIKey is ZMVKBIQBFPGGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2/c1-4-18-11(2,3)12(9-17)7-5-10(6-8-12)13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde?
1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde has a molecular weight of 266.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 134219787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).