(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid

C8H5F3O2 — CID 139242651

IUPAC(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=C/C(=C/C(F)(F)F)C=C1
InChIInChI=1S/C8H5F3O2/c9-8(10,11)4-5-1-2-6(3-5)7(12)13/h1-4H,(H,12,13)/b5-4+
InChIKeyAIQDWEARMSZOLZ-SNAWJCMRSA-N
MW190.12 g/mol
LogP2.06
Rot. Bonds1

About (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid

(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 139242651) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid
PubChem CID139242651
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=C/C(=C/C(F)(F)F)C=C1
InChIInChI=1S/C8H5F3O2/c9-8(10,11)4-5-1-2-6(3-5)7(12)13/h1-4H,(H,12,13)/b5-4+
InChIKeyAIQDWEARMSZOLZ-SNAWJCMRSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Carboxymuconic acid, cis-
CID 5280404
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
(E)-2-[(Z)-prop-1-enyl]pent-2-enoic acid
CID 10240888
Buta-1,3-diene-1,2,4-tricarboxylic acid
CID 399
5,5,5-Trifluoro-2-methylpent-2-enoic acid
CID 57009292
1-Carboxyl-3-fluoro-2,6-cyclohexadiene
CID 57080866
7,7,7-Trifluoro-hepta-2,4-dienoic acid
CID 129720566
(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid
CID 139242638
(3E)-3-(fluoromethylidene)cyclopenta-1,4-diene-1-carboxylic acid
CID 139242658
(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
CID 139242664
(5E)-5-(fluoromethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
CID 139242671
3-Carboxymuconic acid
CID 5462170

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid (CID 139242651) is (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid is O=C(O)C1=C/C(=C/C(F)(F)F)C=C1.
What is the InChIKey of (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is AIQDWEARMSZOLZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H5F3O2/c9-8(10,11)4-5-1-2-6(3-5)7(12)13/h1-4H,(H,12,13)/b5-4+.
What are the key properties of (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid?
(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 190.12 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 139242651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).