6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H8ClFO2 — CID 152557396

IUPAC6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(Cl)C=CC=C(F)C1C=O
InChIInChI=1S/C8H8ClFO2/c1-12-8(9)4-2-3-7(10)6(8)5-11/h2-6H,1H3
InChIKeyYOTVHYHGUAVPJT-UHFFFAOYSA-N
MW190.60 g/mol
LogP1.81
Rot. Bonds2

About 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 152557396) has the molecular formula C8H8ClFO2 and a molecular weight of 190.60 g/mol. Its IUPAC name is 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID152557396
Molecular FormulaC8H8ClFO2
Molecular Weight190.60 g/mol
Exact Mass190.02
IUPAC Name6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(Cl)C=CC=C(F)C1C=O
InChIInChI=1S/C8H8ClFO2/c1-12-8(9)4-2-3-7(10)6(8)5-11/h2-6H,1H3
InChIKeyYOTVHYHGUAVPJT-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.60
LogP ≤ 51.81
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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Related Compounds

6-Fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 87141474
4,6-Difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 87216344
6-(Chloromethoxy)-1,4-difluorocyclohexa-2,4-diene-1-carbaldehyde
CID 88518484
CID 147669884
CID 147669884
6-Methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
CID 149895790
6-Fluoro-6-propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 153911207
4-Bromo-6-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 154432647
5,6-Difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 154439195
6-Butoxy-2,6-difluorocyclohexa-2,4-diene-1-carbaldehyde
CID 155286489
6-Fluoro-4-hydroxy-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 22217433
6-Chloro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 87260984
5,6-Dichloro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89649987

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 152557396) is 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1(Cl)C=CC=C(F)C1C=O.
What is the InChIKey of 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is YOTVHYHGUAVPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFO2/c1-12-8(9)4-2-3-7(10)6(8)5-11/h2-6H,1H3.
What are the key properties of 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 190.60 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 152557396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).