2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid

C8H10Br3FO2 — CID 70561550

IUPAC2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(Br)C(F)(Br)Br
InChIInChI=1S/C8H10Br3FO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)
InChIKeyJTCUFIRVGLWBMU-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.52
Rot. Bonds3

About 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid

2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid (PubChem CID 70561550) has the molecular formula C8H10Br3FO2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid
PubChem CID70561550
Molecular FormulaC8H10Br3FO2
Molecular Weight396.88 g/mol
Exact Mass393.82
IUPAC Name2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(Br)C(F)(Br)Br
InChIInChI=1S/C8H10Br3FO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)
InChIKeyJTCUFIRVGLWBMU-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.52
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-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid (CID 70561550) is 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(Br)C(F)(Br)Br.
What is the InChIKey of 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is JTCUFIRVGLWBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br3FO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 396.88 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,2,2-tribromo-2-fluoroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70561550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).