tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate

C12H15F3N2O3 — CID 87480972

IUPACtert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O3/c1-11(2,3)20-10(18)17-19-7-8-5-4-6-9(16-8)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyWBACUWZORPHPRA-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate

tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate (PubChem CID 87480972) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate
PubChem CID87480972
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nametert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCc1cccc(C(F)(F)F)n1
InChIInChI=1S/C12H15F3N2O3/c1-11(2,3)20-10(18)17-19-7-8-5-4-6-9(16-8)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyWBACUWZORPHPRA-UHFFFAOYSA-N
XLogP3.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate?
The IUPAC name of tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate (CID 87480972) is tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate?
The canonical SMILES for tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate is CC(C)(C)OC(=O)NOCc1cccc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate?
The InChIKey is WBACUWZORPHPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-11(2,3)20-10(18)17-19-7-8-5-4-6-9(16-8)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate?
tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate has a molecular weight of 292.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]carbamate is sourced from PubChem (CID 87480972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).