2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

C11H12F6O3 — CID 19865467

IUPAC2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(/F)C(F)(F)OCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H12F6O3/c1-9(2)5(7(9)8(18)19)3-6(12)11(16,17)20-4-10(13,14)15/h3,5,7H,4H2,1-2H3,(H,18,19)/b6-3+
InChIKeyYNVMBKJIURDTII-ZZXKWVIFSA-N
MW306.20 g/mol
LogP3.37
Rot. Bonds5

About 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 19865467) has the molecular formula C11H12F6O3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID19865467
Molecular FormulaC11H12F6O3
Molecular Weight306.20 g/mol
Exact Mass306.07
IUPAC Name2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(/F)C(F)(F)OCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H12F6O3/c1-9(2)5(7(9)8(18)19)3-6(12)11(16,17)20-4-10(13,14)15/h3,5,7H,4H2,1-2H3,(H,18,19)/b6-3+
InChIKeyYNVMBKJIURDTII-ZZXKWVIFSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (CID 19865467) is 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)C(/C=C(/F)C(F)(F)OCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is YNVMBKJIURDTII-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H12F6O3/c1-9(2)5(7(9)8(18)19)3-6(12)11(16,17)20-4-10(13,14)15/h3,5,7H,4H2,1-2H3,(H,18,19)/b6-3+.
What are the key properties of 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 306.20 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-2,3,3-trifluoro-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19865467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).