5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

C8H8F2O2 — CID 154439195

IUPAC5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C(F)=CC=CC1C=O
InChIInChI=1S/C8H8F2O2/c1-12-8(10)6(5-11)3-2-4-7(8)9/h2-6H,1H3
InChIKeyNFEKUSVSKCEDGO-UHFFFAOYSA-N
MW174.15 g/mol
LogP1.54
Rot. Bonds2

About 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde

5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 154439195) has the molecular formula C8H8F2O2 and a molecular weight of 174.15 g/mol. Its IUPAC name is 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID154439195
Molecular FormulaC8H8F2O2
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1(F)C(F)=CC=CC1C=O
InChIInChI=1S/C8H8F2O2/c1-12-8(10)6(5-11)3-2-4-7(8)9/h2-6H,1H3
InChIKeyNFEKUSVSKCEDGO-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Ethoxy-1-fluoro-4-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 22615128
5-Fluoro-1-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 23291758
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
4-Fluoro-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 123937767
5-Fluoro-4-propan-2-yloxycyclohexa-2,4-diene-1-carbaldehyde
CID 142220231
2,6-difluoro-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]cyclohexa-2,4-diene-1-carbaldehyde
CID 143713239
CID 147669884
CID 147669884
6-Methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carbaldehyde
CID 149895790
6-Fluoro-6-hydroxy-3-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 150736632
6-Chloro-2-fluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 152557396

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde (CID 154439195) is 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is COC1(F)C(F)=CC=CC1C=O.
What is the InChIKey of 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is NFEKUSVSKCEDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2/c1-12-8(10)6(5-11)3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde?
5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 174.15 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-6-methoxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 154439195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).