7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde

C10H11FO3 — CID 143712837

IUPAC7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOC1=C(OC)CC=C(F)C(C=O)=C1
InChIInChI=1S/C10H11FO3/c1-13-9-4-3-8(11)7(6-12)5-10(9)14-2/h3,5-6H,4H2,1-2H3
InChIKeyIPZOJWKXAQWWGP-UHFFFAOYSA-N
MW198.19 g/mol
LogP1.87
Rot. Bonds3

About 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde

7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 143712837) has the molecular formula C10H11FO3 and a molecular weight of 198.19 g/mol. Its IUPAC name is 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID143712837
Molecular FormulaC10H11FO3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde
SMILESCOC1=C(OC)CC=C(F)C(C=O)=C1
InChIInChI=1S/C10H11FO3/c1-13-9-4-3-8(11)7(6-12)5-10(9)14-2/h3,5-6H,4H2,1-2H3
InChIKeyIPZOJWKXAQWWGP-UHFFFAOYSA-N
XLogP1.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-fluoro-2-[(E)-1-methoxyprop-1-enyl]pent-2-enal
CID 88063959
2-Ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 91474359
5-Fluoro-6-methoxy-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 117741596
(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
(E,2E)-2-ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 132125655
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
5-Fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580496
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181
4-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 142735910
7-Fluoro-2-methoxycyclohepta-1,4,6-triene-1-carbaldehyde
CID 143425312
5-Fluoro-4-methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 143438310

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde (CID 143712837) is 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde is COC1=C(OC)CC=C(F)C(C=O)=C1.
What is the InChIKey of 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is IPZOJWKXAQWWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3/c1-13-9-4-3-8(11)7(6-12)5-10(9)14-2/h3,5-6H,4H2,1-2H3.
What are the key properties of 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde?
7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 198.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 143712837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).