tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate

C13H17F3N2O2 — CID 58431251

IUPACtert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C13H17F3N2O2/c1-11(2,3)20-9(19)6-12(4-5-12)10-17-7-8(18-10)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyKBEGMBSUPBHUTL-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate

tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate (PubChem CID 58431251) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate
PubChem CID58431251
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nametert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C13H17F3N2O2/c1-11(2,3)20-9(19)6-12(4-5-12)10-17-7-8(18-10)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,18)
InChIKeyKBEGMBSUPBHUTL-UHFFFAOYSA-N
XLogP3.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate?
The IUPAC name of tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate (CID 58431251) is tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate is CC(C)(C)OC(=O)CC1(c2ncc(C(F)(F)F)[nH]2)CC1.
What is the InChIKey of tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate?
The InChIKey is KBEGMBSUPBHUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-11(2,3)20-9(19)6-12(4-5-12)10-17-7-8(18-10)13(14,15)16/h7H,4-6H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate?
tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate has a molecular weight of 290.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[5-(trifluoromethyl)-1H-imidazol-2-yl]cyclopropyl]acetate is sourced from PubChem (CID 58431251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).