2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid

C8H8BrF5O2 — CID 57041457

IUPAC2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1(Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8BrF5O2/c1-5(2)3(4(15)16)6(5,9)7(10,11)8(12,13)14/h3H,1-2H3,(H,15,16)
InChIKeyRUZSCXDAUSIZLH-UHFFFAOYSA-N
MW311.04 g/mol
LogP3.06
Rot. Bonds2

About 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid

2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid (PubChem CID 57041457) has the molecular formula C8H8BrF5O2 and a molecular weight of 311.04 g/mol. Its IUPAC name is 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid
PubChem CID57041457
Molecular FormulaC8H8BrF5O2
Molecular Weight311.04 g/mol
Exact Mass309.96
IUPAC Name2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1(Br)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8BrF5O2/c1-5(2)3(4(15)16)6(5,9)7(10,11)8(12,13)14/h3H,1-2H3,(H,15,16)
InChIKeyRUZSCXDAUSIZLH-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.04
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 88725151
2,2,3-trimethyl-3-(2,2,2-trifluoroethyl)cyclopropane-1-carboxylic acid
CID 57304145
2-(difluoromethyl)-2,3-dimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 57273310
2,2-bis(1-chloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 20533205
2,2-dimethylspiro[2.4]heptane-1-carboxylic acid
CID 20531773
1-(2,2-dimethylpropyl)-3,3-dimethylcyclopropane-1,2-dicarboxylic acid
CID 70920488
3-(2,2-dibromo-3,3-dimethylcyclopropyl)propanoic acid
CID 12748176
2-(difluoromethyl)-3-fluoro-2,3-dimethylcyclopropane-1-carboxylic acid
CID 57248340
2,2-bis(2-chloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 57296782
N-fluoro-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 87668860
2,3-dimethyl-2,3-bis(trifluoromethyl)cyclopropane-1-carbonyl chloride
CID 13044733
2,2,6,6-tetramethylcyclohex-4-ene-1,3-dicarboxylic acid
CID 172739987

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid (CID 57041457) is 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1(Br)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is RUZSCXDAUSIZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF5O2/c1-5(2)3(4(15)16)6(5,9)7(10,11)8(12,13)14/h3H,1-2H3,(H,15,16).
What are the key properties of 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid?
2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 311.04 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57041457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).