4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde

C8H9FO2 — CID 142735910

IUPAC4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1(F)C=CC(C=O)=CC1
InChIInChI=1S/C8H9FO2/c1-11-8(9)4-2-7(6-10)3-5-8/h2-4,6H,5H2,1H3
InChIKeyJRFAHQQBVIHYAX-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.38
Rot. Bonds2

About 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde

4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 142735910) has the molecular formula C8H9FO2 and a molecular weight of 156.16 g/mol. Its IUPAC name is 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID142735910
Molecular FormulaC8H9FO2
Molecular Weight156.16 g/mol
Exact Mass156.06
IUPAC Name4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1(F)C=CC(C=O)=CC1
InChIInChI=1S/C8H9FO2/c1-11-8(9)4-2-7(6-10)3-5-8/h2-4,6H,5H2,1H3
InChIKeyJRFAHQQBVIHYAX-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.38
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

3h-Vanilline
CID 57518762
p-Methoxy anis-aldehyde
CID 88258911
p-Hydroxy-anisaldehyde
CID 132276690
2-Fluoro-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618176
5-Fluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 22037427
5,6-Difluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 87283530
(E)-4-fluoro-2-[(E)-1-methoxyprop-1-enyl]pent-2-enal
CID 88063959
5-Fluoro-6-methoxy-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 117741596
4-(Difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 123821868
(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
CID 123979399
3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(4-Fluorocyclohexa-2,4-dien-1-yl)oxycyclohexa-1,5-diene-1-carbaldehyde
CID 132125681

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde (CID 142735910) is 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde is COC1(F)C=CC(C=O)=CC1.
What is the InChIKey of 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is JRFAHQQBVIHYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO2/c1-11-8(9)4-2-7(6-10)3-5-8/h2-4,6H,5H2,1H3.
What are the key properties of 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde?
4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 156.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 142735910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).