4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde

C16H21FO3 — CID 143594619

IUPAC4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde
SMILESCCOC1(OC)CCC(C=O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FO3/c1-3-20-16(19-2)10-8-15(12-18,9-11-16)13-4-6-14(17)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyYXPOSPXSZDWUMK-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.22
Rot. Bonds5

About 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde

4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde (PubChem CID 143594619) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde
PubChem CID143594619
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde
SMILESCCOC1(OC)CCC(C=O)(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FO3/c1-3-20-16(19-2)10-8-15(12-18,9-11-16)13-4-6-14(17)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyYXPOSPXSZDWUMK-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde?
The IUPAC name of 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde (CID 143594619) is 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde?
The canonical SMILES for 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde is CCOC1(OC)CCC(C=O)(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde?
The InChIKey is YXPOSPXSZDWUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-3-20-16(19-2)10-8-15(12-18,9-11-16)13-4-6-14(17)7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde?
4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde has a molecular weight of 280.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(4-fluorophenyl)-4-methoxycyclohexane-1-carbaldehyde is sourced from PubChem (CID 143594619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).