methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate

C13H13F3O2 — CID 101035785

IUPACmethyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O2/c1-18-12(17)7-9-6-11(9)8-3-2-4-10(5-8)13(14,15)16/h2-5,9,11H,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyUBGVTQOKBZLBRA-MWLCHTKSSA-N
MW258.24 g/mol
LogP3.37
Rot. Bonds3

About methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate

methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate (PubChem CID 101035785) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
PubChem CID101035785
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Namemethyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O2/c1-18-12(17)7-9-6-11(9)8-3-2-4-10(5-8)13(14,15)16/h2-5,9,11H,6-7H2,1H3/t9-,11-/m1/s1
InChIKeyUBGVTQOKBZLBRA-MWLCHTKSSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 94557656
[(1S,2R)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanamine
CID 94557654
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
methyl 2-[2-[3-(trifluoromethyl)phenyl]morpholin-4-yl]acetate
CID 71981585
2-methyl-3-[3-(trifluoromethyl)phenyl]cyclobutan-1-ol
CID 81415478
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119544756
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978
methyl 2-[2-(3-methylphenyl)cycloheptyl]acetate
CID 82245972
N-[[2-[3-(trifluoromethyl)phenyl]cyclohexyl]methyl]ethanamine
CID 81027466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate (CID 101035785) is methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate is COC(=O)C[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate?
The InChIKey is UBGVTQOKBZLBRA-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-18-12(17)7-9-6-11(9)8-3-2-4-10(5-8)13(14,15)16/h2-5,9,11H,6-7H2,1H3/t9-,11-/m1/s1.
What are the key properties of methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate?
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate has a molecular weight of 258.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate is sourced from PubChem (CID 101035785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).