methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C12H16F3N3O3 — CID 166341681

IUPACmethyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1cn(C2CCCCC2)nn1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-21-10(19)11(20,12(13,14)15)9-7-18(17-16-9)8-5-3-2-4-6-8/h7-8,20H,2-6H2,1H3
InChIKeyXXRDIABKCMQYNB-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.71
Rot. Bonds3

About methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 166341681) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID166341681
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Namemethyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(c1cn(C2CCCCC2)nn1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-21-10(19)11(20,12(13,14)15)9-7-18(17-16-9)8-5-3-2-4-6-8/h7-8,20H,2-6H2,1H3
InChIKeyXXRDIABKCMQYNB-UHFFFAOYSA-N
XLogP1.71
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 166341681) is methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(c1cn(C2CCCCC2)nn1)C(F)(F)F.
What is the InChIKey of methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is XXRDIABKCMQYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-21-10(19)11(20,12(13,14)15)9-7-18(17-16-9)8-5-3-2-4-6-8/h7-8,20H,2-6H2,1H3.
What are the key properties of methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 307.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyclohexyltriazol-4-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 166341681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).