tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate

C13H16F3NO3 — CID 157412748

IUPACtert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccnc(C(O)C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-10(18)7-8-4-5-17-9(6-8)11(19)13(14,15)16/h4-6,11,19H,7H2,1-3H3
InChIKeyMNTVXRXQEWPAJV-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.56
Rot. Bonds3

About tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate

tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate (PubChem CID 157412748) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate
PubChem CID157412748
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nametert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccnc(C(O)C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-12(2,3)20-10(18)7-8-4-5-17-9(6-8)11(19)13(14,15)16/h4-6,11,19H,7H2,1-3H3
InChIKeyMNTVXRXQEWPAJV-UHFFFAOYSA-N
XLogP2.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-(Trifluoromethyl)pyridin-3-yl)ethanol
CID 49760380
ethyl 4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-pyrrol-2-yl)butanoate
CID 23237342
Ethyl 3-hydroxy-3-(pyridin-3-yl)propanoate
CID 10465246
Tert-butyl 6-(hydroxymethyl)pyridine-3-carboxylate
CID 21287980
Ethyl 2,2-difluoro-2-(6-methylpyridin-3-yl)acetate
CID 63157509
2-(Trifluoromethyl)-4-pyridineacetic acid
CID 71123368
6-(1,1-Difluoroethyl)pyridine-3-carboxylic acid
CID 90157838
3-Pyridinemethanol, alpha-methyl-6-(trifluoromethyl)-, (alphaR)-
CID 96532185
Propyl 2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
CID 54772044
Ethyl 4-(5-(trifluoromethyl)pyridin-2-yl)butanoate
CID 68846206
Tert-butyl 2-[6-(trifluoromethyl)pyridin-3-yl]acetate
CID 118982159
5-(3-Hydroxybutyl)pyridine-2-carboxylic acid
CID 12348783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate (CID 157412748) is tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate is CC(C)(C)OC(=O)Cc1ccnc(C(O)C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate?
The InChIKey is MNTVXRXQEWPAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-12(2,3)20-10(18)7-8-4-5-17-9(6-8)11(19)13(14,15)16/h4-6,11,19H,7H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate?
tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate has a molecular weight of 291.27 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,2,2-trifluoro-1-hydroxyethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 157412748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).