2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid

C9H11Cl3F2O2 — CID 20524001

IUPAC2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)C(F)(F)Cl)C1C(=O)O
InChIInChI=1S/C9H11Cl3F2O2/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)
InChIKeyRRQYLLGXTULKAH-UHFFFAOYSA-N
MW295.54 g/mol
LogP3.74
Rot. Bonds4

About 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid (PubChem CID 20524001) has the molecular formula C9H11Cl3F2O2 and a molecular weight of 295.54 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid
PubChem CID20524001
Molecular FormulaC9H11Cl3F2O2
Molecular Weight295.54 g/mol
Exact Mass293.98
IUPAC Name2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)C(F)(F)Cl)C1C(=O)O
InChIInChI=1S/C9H11Cl3F2O2/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)
InChIKeyRRQYLLGXTULKAH-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.54
LogP ≤ 53.74
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 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid (CID 20524001) is 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid is CC1(C)C(CC(Cl)(Cl)C(F)(F)Cl)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid?
The InChIKey is RRQYLLGXTULKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3F2O2/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 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid has a molecular weight of 295.54 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,3-trichloro-3,3-difluoropropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 20524001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).