6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde

C10H11FO — CID 143344026

IUPAC6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCCC1=CC(C=O)=C(F)CC=C1
InChIInChI=1S/C10H11FO/c1-2-8-4-3-5-10(11)9(6-8)7-12/h3-4,6-7H,2,5H2,1H3
InChIKeyVLEGJOZDPIRXBP-UHFFFAOYSA-N
MW166.19 g/mol
LogP2.71
Rot. Bonds2

About 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde

6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 143344026) has the molecular formula C10H11FO and a molecular weight of 166.19 g/mol. Its IUPAC name is 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID143344026
Molecular FormulaC10H11FO
Molecular Weight166.19 g/mol
Exact Mass166.08
IUPAC Name6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCCC1=CC(C=O)=C(F)CC=C1
InChIInChI=1S/C10H11FO/c1-2-8-4-3-5-10(11)9(6-8)7-12/h3-4,6-7H,2,5H2,1H3
InChIKeyVLEGJOZDPIRXBP-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 5281534
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CID 14400165
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CID 16129452
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CID 21064
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CID 71306353
CID 71306353
CID 11332459
CID 11332459
CID 562478
CID 562478
CID 572127
CID 572127
CID 11126441
CID 11126441
CID 5368460
CID 5368460
CID 5369968
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CID 5370090
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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde (CID 143344026) is 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde is CCC1=CC(C=O)=C(F)CC=C1.
What is the InChIKey of 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is VLEGJOZDPIRXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO/c1-2-8-4-3-5-10(11)9(6-8)7-12/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde?
6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 166.19 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-fluorocyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143344026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).