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

C10H10ClF3O4 — CID 56985552

IUPAC3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1(C(=O)O)C(=O)O
InChIInChI=1S/C10H10ClF3O4/c1-8(2)4(3-5(11)10(12,13)14)9(8,6(15)16)7(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18)
InChIKeyGHOMAIVSMGOIKK-UHFFFAOYSA-N
MW286.63 g/mol
LogP2.48
Rot. Bonds3

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

3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid (PubChem CID 56985552) has the molecular formula C10H10ClF3O4 and a molecular weight of 286.63 g/mol. Its IUPAC name is 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid
PubChem CID56985552
Molecular FormulaC10H10ClF3O4
Molecular Weight286.63 g/mol
Exact Mass286.02
IUPAC Name3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)C1(C(=O)O)C(=O)O
InChIInChI=1S/C10H10ClF3O4/c1-8(2)4(3-5(11)10(12,13)14)9(8,6(15)16)7(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18)
InChIKeyGHOMAIVSMGOIKK-UHFFFAOYSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.63
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid?
The IUPAC name of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid (CID 56985552) is 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid is CC1(C)C(C=C(Cl)C(F)(F)F)C1(C(=O)O)C(=O)O.
What is the InChIKey of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid?
The InChIKey is GHOMAIVSMGOIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O4/c1-8(2)4(3-5(11)10(12,13)14)9(8,6(15)16)7(17)18/h3-4H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid?
3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid has a molecular weight of 286.63 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 56985552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).