3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde

C8H6ClFO — CID 143623319

IUPAC3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC(Cl)=CC(F)C=C1
InChIInChI=1S/C8H6ClFO/c9-7-3-6(5-11)1-2-8(10)4-7/h1-5,8H
InChIKeyUBEBTOHZIQGDCI-UHFFFAOYSA-N
MW172.59 g/mol
LogP2.14
Rot. Bonds1

About 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde

3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143623319) has the molecular formula C8H6ClFO and a molecular weight of 172.59 g/mol. Its IUPAC name is 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143623319
Molecular FormulaC8H6ClFO
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Name3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC(Cl)=CC(F)C=C1
InChIInChI=1S/C8H6ClFO/c9-7-3-6(5-11)1-2-8(10)4-7/h1-5,8H
InChIKeyUBEBTOHZIQGDCI-UHFFFAOYSA-N
XLogP2.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde (CID 143623319) is 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde is O=CC1=CC(Cl)=CC(F)C=C1.
What is the InChIKey of 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is UBEBTOHZIQGDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO/c9-7-3-6(5-11)1-2-8(10)4-7/h1-5,8H.
What are the key properties of 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde?
3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 172.59 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluorocyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143623319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).