methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate

C9H8F3NO2S — CID 169171775

IUPACmethyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C9H8F3NO2S/c1-15-7(14)8(2-3-8)5-4-13-6(16-5)9(10,11)12/h4H,2-3H2,1H3
InChIKeyLTAYXJDRKQVMSL-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.37
Rot. Bonds2

About methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate

methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate (PubChem CID 169171775) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
PubChem CID169171775
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Namemethyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C9H8F3NO2S/c1-15-7(14)8(2-3-8)5-4-13-6(16-5)9(10,11)12/h4H,2-3H2,1H3
InChIKeyLTAYXJDRKQVMSL-UHFFFAOYSA-N
XLogP2.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate (CID 169171775) is methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate is COC(=O)C1(c2cnc(C(F)(F)F)s2)CC1.
What is the InChIKey of methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate?
The InChIKey is LTAYXJDRKQVMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-15-7(14)8(2-3-8)5-4-13-6(16-5)9(10,11)12/h4H,2-3H2,1H3.
What are the key properties of methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate?
methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate has a molecular weight of 251.23 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 169171775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).