4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde

C12H13F3O2 — CID 134549351

IUPAC4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC(F)=C(OCCC(F)CF)C=CC1
InChIInChI=1S/C12H13F3O2/c13-7-10(14)4-5-17-12-3-1-2-9(8-16)6-11(12)15/h1,3,6,8,10H,2,4-5,7H2
InChIKeyBMIOFQIYWYASAF-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.97
Rot. Bonds6

About 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde

4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 134549351) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID134549351
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
SMILESO=CC1=CC(F)=C(OCCC(F)CF)C=CC1
InChIInChI=1S/C12H13F3O2/c13-7-10(14)4-5-17-12-3-1-2-9(8-16)6-11(12)15/h1,3,6,8,10H,2,4-5,7H2
InChIKeyBMIOFQIYWYASAF-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.97
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 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde (CID 134549351) is 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde is O=CC1=CC(F)=C(OCCC(F)CF)C=CC1.
What is the InChIKey of 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is BMIOFQIYWYASAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c13-7-10(14)4-5-17-12-3-1-2-9(8-16)6-11(12)15/h1,3,6,8,10H,2,4-5,7H2.
What are the key properties of 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde?
4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 246.23 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 134549351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).