cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane

C9H11BrClF3 — CID 167736840

IUPACcis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1CBr
InChIInChI=1S/C9H11BrClF3/c1-8(2)5(6(8)4-10)3-7(11)9(12,13)14/h3,5-6H,4H2,1-2H3/b7-3-/t5-,6+/m1/s1
InChIKeyAPWSBCCXUMEGCO-ZENQWGKKSA-N
MW291.54 g/mol
LogP4.34
Rot. Bonds2

About cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane

cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane (PubChem CID 167736840) has the molecular formula C9H11BrClF3 and a molecular weight of 291.54 g/mol. Its IUPAC name is cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane.

Molecular Properties

Compound Namecis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
PubChem CID167736840
Molecular FormulaC9H11BrClF3
Molecular Weight291.54 g/mol
Exact Mass289.97
IUPAC Namecis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1CBr
InChIInChI=1S/C9H11BrClF3/c1-8(2)5(6(8)4-10)3-7(11)9(12,13)14/h3,5-6H,4H2,1-2H3/b7-3-/t5-,6+/m1/s1
InChIKeyAPWSBCCXUMEGCO-ZENQWGKKSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.54
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chloro-3,3,3-trifluoro propenyl)-2,2-dimethyl cyclopropane
CID 54123216
cis-(2R,3R)-2-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1,3-trimethylcyclopropane
CID 134940376
2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
CID 18644368
2-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
CID 18680776
2-(3-Chloro-2,3,3-trifluoroprop-1-enyl)-1,1-dimethylcyclopropane
CID 53748182
(2R)-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1,1-dimethylcyclopropane
CID 54509133
2-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-1,1,3-trimethylcyclopropane
CID 56990565
2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1,3-trimethylcyclopropane
CID 57744923
trans-(2S,3R)-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1,1,3-trimethylcyclopropane
CID 88773684
cis-(2R,3R)-2-(2-chloro-3,3,3-trifluoroprop-1-enyl)-1,1,3-trimethylcyclopropane
CID 88775747
2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-3-ethyl-1,1-dimethylcyclopropane
CID 88973057
(2S)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane
CID 141315541

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane?
The IUPAC name of cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane (CID 167736840) is cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane.
What is the SMILES notation for cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane?
The canonical SMILES for cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane is CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1CBr.
What is the InChIKey of cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane?
The InChIKey is APWSBCCXUMEGCO-ZENQWGKKSA-N. The full InChI is InChI=1S/C9H11BrClF3/c1-8(2)5(6(8)4-10)3-7(11)9(12,13)14/h3,5-6H,4H2,1-2H3/b7-3-/t5-,6+/m1/s1.
What are the key properties of cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane?
cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane has a molecular weight of 291.54 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-(bromomethyl)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1,1-dimethylcyclopropane is sourced from PubChem (CID 167736840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).