4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde

C12H13FO2 — CID 143545325

IUPAC4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESC=C(OCC)C1=C(F)C=C(C=O)C=CC1
InChIInChI=1S/C12H13FO2/c1-3-15-9(2)11-6-4-5-10(8-14)7-12(11)13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyYGJSWWZSZNXUQF-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.85
Rot. Bonds4

About 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde

4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143545325) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143545325
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESC=C(OCC)C1=C(F)C=C(C=O)C=CC1
InChIInChI=1S/C12H13FO2/c1-3-15-9(2)11-6-4-5-10(8-14)7-12(11)13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyYGJSWWZSZNXUQF-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-Fluoro-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618176
(E)-4-fluoro-2-[(E)-1-methoxyprop-1-enyl]pent-2-enal
CID 88063959
3-[4-(Fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal
CID 129295974
3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(4-Fluorocyclohexa-2,4-dien-1-yl)oxycyclohexa-1,5-diene-1-carbaldehyde
CID 132125681
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
CID 134549422
(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one
CID 135190287
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181
4-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 142735910
5-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 143438310
(3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal
CID 143962385

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde (CID 143545325) is 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde is C=C(OCC)C1=C(F)C=C(C=O)C=CC1.
What is the InChIKey of 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is YGJSWWZSZNXUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-3-15-9(2)11-6-4-5-10(8-14)7-12(11)13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 208.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143545325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).