(1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane

C6H9BrClF — CID 23234314

IUPAC(1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane
SMILESC[C@@H]1[C@](F)(Cl)[C@@]1(C)CBr
InChIInChI=1S/C6H9BrClF/c1-4-5(2,3-7)6(4,8)9/h4H,3H2,1-2H3/t4-,5-,6+/m0/s1
InChIKeyZRYZEZFYYZWUJJ-HCWXCVPCSA-N
MW215.49 g/mol
LogP2.94
Rot. Bonds1

About (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane

(1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane (PubChem CID 23234314) has the molecular formula C6H9BrClF and a molecular weight of 215.49 g/mol. Its IUPAC name is (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane.

Molecular Properties

Compound Name(1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane
PubChem CID23234314
Molecular FormulaC6H9BrClF
Molecular Weight215.49 g/mol
Exact Mass213.96
IUPAC Name(1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane
SMILESC[C@@H]1[C@](F)(Cl)[C@@]1(C)CBr
InChIInChI=1S/C6H9BrClF/c1-4-5(2,3-7)6(4,8)9/h4H,3H2,1-2H3/t4-,5-,6+/m0/s1
InChIKeyZRYZEZFYYZWUJJ-HCWXCVPCSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.49
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane?
The IUPAC name of (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane (CID 23234314) is (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane.
What is the SMILES notation for (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane?
The canonical SMILES for (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane is C[C@@H]1[C@](F)(Cl)[C@@]1(C)CBr.
What is the InChIKey of (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane?
The InChIKey is ZRYZEZFYYZWUJJ-HCWXCVPCSA-N. The full InChI is InChI=1S/C6H9BrClF/c1-4-5(2,3-7)6(4,8)9/h4H,3H2,1-2H3/t4-,5-,6+/m0/s1.
What are the key properties of (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane?
(1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane has a molecular weight of 215.49 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-(bromomethyl)-2-chloro-2-fluoro-1,3-dimethylcyclopropane is sourced from PubChem (CID 23234314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).