1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H14ClF3O3 — CID 57074472

IUPAC1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=CC1C(C)(C)C1(Cl)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14ClF3O3/c1-4-18-7(11(13,14)15)5-6-9(2,3)10(6,12)8(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyOXODJASJLHSCEU-UHFFFAOYSA-N
MW286.68 g/mol
LogP3.19
Rot. Bonds4

About 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57074472) has the molecular formula C11H14ClF3O3 and a molecular weight of 286.68 g/mol. Its IUPAC name is 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57074472
Molecular FormulaC11H14ClF3O3
Molecular Weight286.68 g/mol
Exact Mass286.06
IUPAC Name1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=CC1C(C)(C)C1(Cl)C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14ClF3O3/c1-4-18-7(11(13,14)15)5-6-9(2,3)10(6,12)8(16)17/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyOXODJASJLHSCEU-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-ethoxy-3,3,4,4,5,5,5-heptafluoropent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88738523
ethyl 2,2-dichloro-1,3-dimethylcyclobutane-1-carboxylate
CID 143820686
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
cis-ethyl (1S,2R)-2-formyl-1-(trifluoromethyl)cyclopropane-1-carboxylate
CID 166561105
(4Z)-5-ethoxy-6,6,6-trifluorohexa-1,4-diene
CID 88746907
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid
CID 20564394
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
ethyl 2-(chloromethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 76566031
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57074472) is 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=CC1C(C)(C)C1(Cl)C(=O)O)C(F)(F)F.
What is the InChIKey of 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OXODJASJLHSCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3O3/c1-4-18-7(11(13,14)15)5-6-9(2,3)10(6,12)8(16)17/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 286.68 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-ethoxy-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57074472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).