trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C8H10Br2ClFO2 — CID 22809583

IUPACtrans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H]([C@H](Br)[C@@](F)(Cl)Br)[C@H]1C(=O)O
InChIInChI=1S/C8H10Br2ClFO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4-,5-,8-/m0/s1
InChIKeyGBGFOSFSXCKFED-RGDLXGNYSA-N
MW352.43 g/mol
LogP3.36
Rot. Bonds3

About trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 22809583) has the molecular formula C8H10Br2ClFO2 and a molecular weight of 352.43 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID22809583
Molecular FormulaC8H10Br2ClFO2
Molecular Weight352.43 g/mol
Exact Mass349.87
IUPAC Nametrans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H]([C@H](Br)[C@@](F)(Cl)Br)[C@H]1C(=O)O
InChIInChI=1S/C8H10Br2ClFO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4-,5-,8-/m0/s1
InChIKeyGBGFOSFSXCKFED-RGDLXGNYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.36
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 trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 22809583) is trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H]([C@H](Br)[C@@](F)(Cl)Br)[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GBGFOSFSXCKFED-RGDLXGNYSA-N. The full InChI is InChI=1S/C8H10Br2ClFO2/c1-7(2)3(4(7)6(13)14)5(9)8(10,11)12/h3-5H,1-2H3,(H,13,14)/t3-,4-,5-,8-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 22809583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).