methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate

C9H9FO2 — CID 167443583

IUPACmethyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC=C1F
InChIInChI=1S/C9H9FO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h2-3,5-6H,4H2,1H3
InChIKeyPRPRBMPRDAIXDI-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.90
Rot. Bonds1

About methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate

methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 167443583) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
PubChem CID167443583
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Namemethyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC=C1F
InChIInChI=1S/C9H9FO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h2-3,5-6H,4H2,1H3
InChIKeyPRPRBMPRDAIXDI-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate (CID 167443583) is methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate is COC(=O)C1=CC=CCC=C1F.
What is the InChIKey of methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is PRPRBMPRDAIXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate?
methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 168.17 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 167443583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).