trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C10H12ClF3O2 — CID 86739185

IUPACtrans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C10H12ClF3O2/c1-9(2)5(7(9)8(15)16-3)4-6(11)10(12,13)14/h4-5,7H,1-3H3/t5-,7-/m1/s1
InChIKeyZRLLIXSRKOMDAU-IYSWYEEDSA-N
MW256.65 g/mol
LogP3.12
Rot. Bonds2

About trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 86739185) has the molecular formula C10H12ClF3O2 and a molecular weight of 256.65 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID86739185
Molecular FormulaC10H12ClF3O2
Molecular Weight256.65 g/mol
Exact Mass256.05
IUPAC Nametrans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C
InChIInChI=1S/C10H12ClF3O2/c1-9(2)5(7(9)8(15)16-3)4-6(11)10(12,13)14/h4-5,7H,1-3H3/t5-,7-/m1/s1
InChIKeyZRLLIXSRKOMDAU-IYSWYEEDSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 86739185) is trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)[C@H]1[C@@H](C=C(Cl)C(F)(F)F)C1(C)C.
What is the InChIKey of trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZRLLIXSRKOMDAU-IYSWYEEDSA-N. The full InChI is InChI=1S/C10H12ClF3O2/c1-9(2)5(7(9)8(15)16-3)4-6(11)10(12,13)14/h4-5,7H,1-3H3/t5-,7-/m1/s1.
What are the key properties of trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 256.65 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 86739185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).