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

C10H7F3O2 — CID 139242664

IUPAC(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\C(F)(F)F)C=C1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)6-7-2-1-3-8(5-4-7)9(14)15/h1-6H,(H,14,15)/b7-6+
InChIKeyZCWWCXFVFRHKGN-VOTSOKGWSA-N
MW216.16 g/mol
LogP2.61
Rot. Bonds1

About (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid

(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 139242664) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID139242664
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CC=C/C(=C\C(F)(F)F)C=C1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)6-7-2-1-3-8(5-4-7)9(14)15/h1-6H,(H,14,15)/b7-6+
InChIKeyZCWWCXFVFRHKGN-VOTSOKGWSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid (CID 139242664) is (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is O=C(O)C1=CC=C/C(=C\C(F)(F)F)C=C1.
What is the InChIKey of (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is ZCWWCXFVFRHKGN-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)6-7-2-1-3-8(5-4-7)9(14)15/h1-6H,(H,14,15)/b7-6+.
What are the key properties of (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid?
(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 216.16 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 139242664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).