2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde

C11H12F2O3 — CID 143712993

IUPAC2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOCCOC1=CC(F)=C(C=O)CC=C1F
InChIInChI=1S/C11H12F2O3/c1-15-4-5-16-11-6-10(13)8(7-14)2-3-9(11)12/h3,6-7H,2,4-5H2,1H3
InChIKeyBLXAIMDRLQBSOB-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.21
Rot. Bonds5

About 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde

2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 143712993) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID143712993
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOCCOC1=CC(F)=C(C=O)CC=C1F
InChIInChI=1S/C11H12F2O3/c1-15-4-5-16-11-6-10(13)8(7-14)2-3-9(11)12/h3,6-7H,2,4-5H2,1H3
InChIKeyBLXAIMDRLQBSOB-UHFFFAOYSA-N
XLogP2.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181
2-Fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712951
(4E,6E)-2,2-difluoro-5,7-dimethoxy-3-methylideneocta-4,6-dienal
CID 142184664
5,6-Dimethoxycyclohepta-1,3,4,6-tetraene-1-carbaldehyde
CID 123362321
2,3-Dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 169903621
3,4,5-Trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde
CID 143198208
3-Methoxy-2-methylcyclohepta-1,3,5-triene-1-carbaldehyde
CID 143480215

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde (CID 143712993) is 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde is COCCOC1=CC(F)=C(C=O)CC=C1F.
What is the InChIKey of 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is BLXAIMDRLQBSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-15-4-5-16-11-6-10(13)8(7-14)2-3-9(11)12/h3,6-7H,2,4-5H2,1H3.
What are the key properties of 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 230.21 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 143712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).