3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H12ClF7O3 — CID 57153720

IUPAC3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)OCC(F)(F)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H12ClF7O3/c1-9(2)5(7(9)8(21)22)3-6(13)11(16,17)23-4-10(14,15)12(18,19)20/h3,5,7H,4H2,1-2H3,(H,21,22)
InChIKeyDXMNZGUFLNXFLR-UHFFFAOYSA-N
MW372.66 g/mol
LogP4.27
Rot. Bonds6

About 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57153720) has the molecular formula C12H12ClF7O3 and a molecular weight of 372.66 g/mol. Its IUPAC name is 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57153720
Molecular FormulaC12H12ClF7O3
Molecular Weight372.66 g/mol
Exact Mass372.04
IUPAC Name3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)OCC(F)(F)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H12ClF7O3/c1-9(2)5(7(9)8(21)22)3-6(13)11(16,17)23-4-10(14,15)12(18,19)20/h3,5,7H,4H2,1-2H3,(H,21,22)
InChIKeyDXMNZGUFLNXFLR-UHFFFAOYSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57153720) is 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C=C(Cl)C(F)(F)OCC(F)(F)C(F)(F)F)C1C(=O)O.
What is the InChIKey of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DXMNZGUFLNXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF7O3/c1-9(2)5(7(9)8(21)22)3-6(13)11(16,17)23-4-10(14,15)12(18,19)20/h3,5,7H,4H2,1-2H3,(H,21,22).
What are the key properties of 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 372.66 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3,3-difluoro-3-(2,2,3,3,3-pentafluoropropoxy)prop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57153720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).