4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde

C10H12F2O3 — CID 123821868

IUPAC4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCCOC1C=C(C=O)C=CC1OC(F)F
InChIInChI=1S/C10H12F2O3/c1-2-14-9-5-7(6-13)3-4-8(9)15-10(11)12/h3-6,8-10H,2H2,1H3
InChIKeyYVXBBMRGTNRERT-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.69
Rot. Bonds5

About 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde

4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 123821868) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID123821868
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCCOC1C=C(C=O)C=CC1OC(F)F
InChIInChI=1S/C10H12F2O3/c1-2-14-9-5-7(6-13)3-4-8(9)15-10(11)12/h3-6,8-10H,2H2,1H3
InChIKeyYVXBBMRGTNRERT-UHFFFAOYSA-N
XLogP1.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Difluoromethoxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 123770436
4-(4-Fluorocyclohexa-2,4-dien-1-yl)oxycyclohexa-1,5-diene-1-carbaldehyde
CID 132125681
4-Methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 138734373
1-[4-(2-Methoxyethoxy)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone
CID 139438798
4-Fluoro-3,4-dimethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 140580482
4-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 142735910
(E,2E)-4-methoxy-2-prop-2-enylidene-5-[(2E,7E)-9,9,9-trifluoro-2-methylnona-2,4,7-trienoxy]hex-3-enal
CID 143222407
5-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 143438310
4-Butoxy-2,4-difluorocyclohexa-1,5-diene-1-carbaldehyde
CID 152091505
1,1,1,3,3-Pentafluorobutan-2-yl cyclohexa-1,5-diene-1-carboxylate
CID 156231330
3-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 163512028
1-(2,2,3,3-Tetrafluoro-4a,8a-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 53421351

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde (CID 123821868) is 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde is CCOC1C=C(C=O)C=CC1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is YVXBBMRGTNRERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3/c1-2-14-9-5-7(6-13)3-4-8(9)15-10(11)12/h3-6,8-10H,2H2,1H3.
What are the key properties of 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde?
4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 218.20 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 123821868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).