3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid

C7H5F3O2 — CID 59463794

IUPAC3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H5F3O2/c8-7(9,10)5-2-1-4(3-5)6(11)12/h2-3H,1H2,(H,11,12)
InChIKeyISEOIXXZKGHREF-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.89
Rot. Bonds1

About 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid

3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 59463794) has the molecular formula C7H5F3O2 and a molecular weight of 178.11 g/mol. Its IUPAC name is 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid
PubChem CID59463794
Molecular FormulaC7H5F3O2
Molecular Weight178.11 g/mol
Exact Mass178.02
IUPAC Name3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(C(F)(F)F)=CC1
InChIInChI=1S/C7H5F3O2/c8-7(9,10)5-2-1-4(3-5)6(11)12/h2-3H,1H2,(H,11,12)
InChIKeyISEOIXXZKGHREF-UHFFFAOYSA-N
XLogP1.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-Methylidenecyclopenta-1,3-diene-1-carboxylic acid
CID 53445254
5,5,5-Trifluoro-2-methylpent-2-enoic acid
CID 57009292
1-Carboxyl-3-fluoro-2,6-cyclohexadiene
CID 57080866
1-Carboxyl-3-fluoro-3,6-cyclohexadiene
CID 138756288
(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid
CID 139242638
(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid
CID 139242651
(3E)-3-(fluoromethylidene)cyclopenta-1,4-diene-1-carboxylic acid
CID 139242658
Cyclopenta-1,3-diene-1-carboxylic Acid
CID 228210
(E)-2-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 17929105
(E)-4,4,5-trifluoro-2-methylhex-2-enoic acid
CID 19760793
4-Fluorocyclohexa-1,3-diene-1-carboxylic acid
CID 21852175
2-Ethyl-4,4,4-trifluorobut-2-enoic acid
CID 53430223

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid (CID 59463794) is 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(C(F)(F)F)=CC1.
What is the InChIKey of 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is ISEOIXXZKGHREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O2/c8-7(9,10)5-2-1-4(3-5)6(11)12/h2-3H,1H2,(H,11,12).
What are the key properties of 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid?
3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 178.11 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 59463794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).