(5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

C9H7FO2 — CID 139242671

IUPAC(5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\F)C=C1
InChIInChI=1S/C9H7FO2/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6H,(H,11,12)/b7-6+
InChIKeyRGIUMLSLMMXLOC-VOTSOKGWSA-N
MW166.15 g/mol
LogP1.98
Rot. Bonds1

About (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

(5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139242671) has the molecular formula C9H7FO2 and a molecular weight of 166.15 g/mol. Its IUPAC name is (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139242671
Molecular FormulaC9H7FO2
Molecular Weight166.15 g/mol
Exact Mass166.04
IUPAC Name(5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\F)C=C1
InChIInChI=1S/C9H7FO2/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6H,(H,11,12)/b7-6+
InChIKeyRGIUMLSLMMXLOC-VOTSOKGWSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (CID 139242671) is (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is O=C(O)C1=CC=C/C(=C\F)C=C1.
What is the InChIKey of (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is RGIUMLSLMMXLOC-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H7FO2/c10-6-7-2-1-3-8(5-4-7)9(11)12/h1-6H,(H,11,12)/b7-6+.
What are the key properties of (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
(5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 166.15 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139242671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).