6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde

C8H7ClF2O2 — CID 88518484

IUPAC6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(F)C=CC(F)=CC1OCCl
InChIInChI=1S/C8H7ClF2O2/c9-5-13-7-3-6(10)1-2-8(7,11)4-12/h1-4,7H,5H2
InChIKeyMMYVVCMSDGPVIY-UHFFFAOYSA-N
MW208.59 g/mol
LogP1.90
Rot. Bonds3

About 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde

6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 88518484) has the molecular formula C8H7ClF2O2 and a molecular weight of 208.59 g/mol. Its IUPAC name is 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID88518484
Molecular FormulaC8H7ClF2O2
Molecular Weight208.59 g/mol
Exact Mass208.01
IUPAC Name6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(F)C=CC(F)=CC1OCCl
InChIInChI=1S/C8H7ClF2O2/c9-5-13-7-3-6(10)1-2-8(7,11)4-12/h1-4,7H,5H2
InChIKeyMMYVVCMSDGPVIY-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde (CID 88518484) is 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde is O=CC1(F)C=CC(F)=CC1OCCl.
What is the InChIKey of 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is MMYVVCMSDGPVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2O2/c9-5-13-7-3-6(10)1-2-8(7,11)4-12/h1-4,7H,5H2.
What are the key properties of 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde?
6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 208.59 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 88518484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).