3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal

C11H13FO2 — CID 129295974

IUPAC3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal
SMILESO=CCCOC1=CC=C(CF)CC=C1
InChIInChI=1S/C11H13FO2/c12-9-10-3-1-4-11(6-5-10)14-8-2-7-13/h1,4-7H,2-3,8-9H2
InChIKeyHEEFJQKBSCNIMV-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.33
Rot. Bonds5

About 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal

3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal (PubChem CID 129295974) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal.

Molecular Properties

Compound Name3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal
PubChem CID129295974
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal
SMILESO=CCCOC1=CC=C(CF)CC=C1
InChIInChI=1S/C11H13FO2/c12-9-10-3-1-4-11(6-5-10)14-8-2-7-13/h1,4-7H,2-3,8-9H2
InChIKeyHEEFJQKBSCNIMV-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal?
The IUPAC name of 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal (CID 129295974) is 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal.
What is the SMILES notation for 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal?
The canonical SMILES for 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal is O=CCCOC1=CC=C(CF)CC=C1.
What is the InChIKey of 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal?
The InChIKey is HEEFJQKBSCNIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c12-9-10-3-1-4-11(6-5-10)14-8-2-7-13/h1,4-7H,2-3,8-9H2.
What are the key properties of 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal?
3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal has a molecular weight of 196.22 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluoromethyl)cyclohepta-1,3,6-trien-1-yl]oxypropanal is sourced from PubChem (CID 129295974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).