3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C9H11Cl2F3O2 — CID 13075896

IUPAC3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C9H11Cl2F3O2/c1-7(2)4(5(7)6(15)16)3-8(10,11)9(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyHYPBCSOYFJREHZ-UHFFFAOYSA-N
MW279.09 g/mol
LogP3.47
Rot. Bonds3

About 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 13075896) has the molecular formula C9H11Cl2F3O2 and a molecular weight of 279.09 g/mol. Its IUPAC name is 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID13075896
Molecular FormulaC9H11Cl2F3O2
Molecular Weight279.09 g/mol
Exact Mass278.01
IUPAC Name3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)C(F)(F)F)C1C(=O)O
InChIInChI=1S/C9H11Cl2F3O2/c1-7(2)4(5(7)6(15)16)3-8(10,11)9(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyHYPBCSOYFJREHZ-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 13075896) is 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(CC(Cl)(Cl)C(F)(F)F)C1C(=O)O.
What is the InChIKey of 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HYPBCSOYFJREHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2F3O2/c1-7(2)4(5(7)6(15)16)3-8(10,11)9(12,13)14/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 279.09 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 13075896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).