3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H13Cl2FO2 — CID 57159399

IUPAC3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(F)c2ccc(Cl)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C14H13Cl2FO2/c1-14(2)8(12(14)13(18)19)6-11(17)7-3-4-9(15)10(16)5-7/h3-6,8,12H,1-2H3,(H,18,19)
InChIKeyZYZNROXUWPMGNE-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.66
Rot. Bonds3

About 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57159399) has the molecular formula C14H13Cl2FO2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57159399
Molecular FormulaC14H13Cl2FO2
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(F)c2ccc(Cl)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C14H13Cl2FO2/c1-14(2)8(12(14)13(18)19)6-11(17)7-3-4-9(15)10(16)5-7/h3-6,8,12H,1-2H3,(H,18,19)
InChIKeyZYZNROXUWPMGNE-UHFFFAOYSA-N
XLogP4.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57159399) is 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C=C(F)c2ccc(Cl)c(Cl)c2)C1C(=O)O.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZYZNROXUWPMGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FO2/c1-14(2)8(12(14)13(18)19)6-11(17)7-3-4-9(15)10(16)5-7/h3-6,8,12H,1-2H3,(H,18,19).
What are the key properties of 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 303.16 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57159399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).