(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid

C6H3F3O2 — CID 139242638

IUPAC(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid
SMILESO=C(O)C1=C/C1=C\C(F)(F)F
InChIInChI=1S/C6H3F3O2/c7-6(8,9)2-3-1-4(3)5(10)11/h1-2H,(H,10,11)/b3-2+
InChIKeyRRTWBQNONWEBRT-NSCUHMNNSA-N
MW164.08 g/mol
LogP1.50
Rot. Bonds1

About (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid

(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid (PubChem CID 139242638) has the molecular formula C6H3F3O2 and a molecular weight of 164.08 g/mol. Its IUPAC name is (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid
PubChem CID139242638
Molecular FormulaC6H3F3O2
Molecular Weight164.08 g/mol
Exact Mass164.01
IUPAC Name(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid
SMILESO=C(O)C1=C/C1=C\C(F)(F)F
InChIInChI=1S/C6H3F3O2/c7-6(8,9)2-3-1-4(3)5(10)11/h1-2H,(H,10,11)/b3-2+
InChIKeyRRTWBQNONWEBRT-NSCUHMNNSA-N
XLogP1.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.08
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3E)-3-(fluoromethylidene)cyclopropene-1-carboxylic acid
CID 139242645
(3E)-3-(2,2,2-trifluoroethylidene)cyclopenta-1,4-diene-1-carboxylic acid
CID 139242651
(5E)-5-(2,2,2-trifluoroethylidene)cyclohepta-1,3,6-triene-1-carboxylic acid
CID 139242664
(E)-2-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 17929105
2-Ethyl-4,4,4-trifluorobut-2-enoic acid
CID 53430223
3-(Trifluoromethyl)cyclopenta-1,3-diene-1-carboxylic acid
CID 59463794
(E)-2-ethyl-4,4,4-trifluorobut-2-enoic acid
CID 87118414
2-(2,2,2-Trifluoroethyl)but-2-enoic acid
CID 87338332
2-Ethyl-4-fluoropenta-2,4-dienoic acid
CID 87644886
(Z)-2-(2,2,2-trifluoroethyl)but-2-enedioic acid
CID 88032368
(E)-2-(1,2,2-trifluoroethyl)but-2-enedioic acid
CID 88180228
(Z)-2-(2,2,2-trifluoroethyl)pent-2-enedioic acid
CID 88504636

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid?
The IUPAC name of (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid (CID 139242638) is (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid.
What is the SMILES notation for (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid?
The canonical SMILES for (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid is O=C(O)C1=C/C1=C\C(F)(F)F.
What is the InChIKey of (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid?
The InChIKey is RRTWBQNONWEBRT-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H3F3O2/c7-6(8,9)2-3-1-4(3)5(10)11/h1-2H,(H,10,11)/b3-2+.
What are the key properties of (3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid?
(3E)-3-(2,2,2-trifluoroethylidene)cyclopropene-1-carboxylic acid has a molecular weight of 164.08 g/mol, XLogP of 1.50, 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)cyclopropene-1-carboxylic acid is sourced from PubChem (CID 139242638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).