trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate

C10H13Cl2F3O2 — CID 54268076

IUPACtrans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(Cl)(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C10H13Cl2F3O2/c1-8(2)5(6(8)7(16)17-3)4-9(11,12)10(13,14)15/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyRIELLBIGLBNVIU-WDSKDSINSA-N
MW293.11 g/mol
LogP3.56
Rot. Bonds3

About trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54268076) has the molecular formula C10H13Cl2F3O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54268076
Molecular FormulaC10H13Cl2F3O2
Molecular Weight293.11 g/mol
Exact Mass292.02
IUPAC Nametrans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC(Cl)(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C10H13Cl2F3O2/c1-8(2)5(6(8)7(16)17-3)4-9(11,12)10(13,14)15/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
InChIKeyRIELLBIGLBNVIU-WDSKDSINSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-methyl (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12607838
trans-methyl (1S,3R)-3-(2-acetyl-2-methyl-3-oxobutyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23260334
2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonyl chloride
CID 12901011
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70378229
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
trans-methyl (1S,3S)-3-[2-chloro-4-fluoro-3,3-bis(fluoromethyl)but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739276
cis-methyl (1R,3S)-3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10932662
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
methyl 3-carbonochloridoyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 88742944
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54268076) is trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](CC(Cl)(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is RIELLBIGLBNVIU-WDSKDSINSA-N. The full InChI is InChI=1S/C10H13Cl2F3O2/c1-8(2)5(6(8)7(16)17-3)4-9(11,12)10(13,14)15/h5-6H,4H2,1-3H3/t5-,6-/m0/s1.
What are the key properties of trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 293.11 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3S)-3-(2,2-dichloro-3,3,3-trifluoropropyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54268076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).