trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C9H12F2O2 — CID 18605453

IUPACtrans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C=C(F)F)C1(C)C
InChIInChI=1S/C9H12F2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3/t5-,7-/m0/s1
InChIKeyHSDYMZWYGXHAQC-FSPLSTOPSA-N
MW190.19 g/mol
LogP2.21
Rot. Bonds2

About trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 18605453) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID18605453
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Nametrans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C=C(F)F)C1(C)C
InChIInChI=1S/C9H12F2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3/t5-,7-/m0/s1
InChIKeyHSDYMZWYGXHAQC-FSPLSTOPSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 18605453) is trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@@H]1[C@H](C=C(F)F)C1(C)C.
What is the InChIKey of trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is HSDYMZWYGXHAQC-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H12F2O2/c1-9(2)5(4-6(10)11)7(9)8(12)13-3/h4-5,7H,1-3H3/t5-,7-/m0/s1.
What are the key properties of trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 190.19 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 18605453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).