methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C13H16BrF3N2O3 — CID 175275108

IUPACmethyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(OCC(F)(F)F)nc1NC(C)(C)C
InChIInChI=1S/C13H16BrF3N2O3/c1-12(2,3)19-9-7(11(20)21-4)5-8(14)10(18-9)22-6-13(15,16)17/h5H,6H2,1-4H3,(H,18,19)
InChIKeyXNVKWDPOIHSASN-UHFFFAOYSA-N
MW385.18 g/mol
LogP3.78
Rot. Bonds4

About methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 175275108) has the molecular formula C13H16BrF3N2O3 and a molecular weight of 385.18 g/mol. Its IUPAC name is methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID175275108
Molecular FormulaC13H16BrF3N2O3
Molecular Weight385.18 g/mol
Exact Mass384.03
IUPAC Namemethyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(OCC(F)(F)F)nc1NC(C)(C)C
InChIInChI=1S/C13H16BrF3N2O3/c1-12(2,3)19-9-7(11(20)21-4)5-8(14)10(18-9)22-6-13(15,16)17/h5H,6H2,1-4H3,(H,18,19)
InChIKeyXNVKWDPOIHSASN-UHFFFAOYSA-N
XLogP3.78
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 175275108) is methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is COC(=O)c1cc(Br)c(OCC(F)(F)F)nc1NC(C)(C)C.
What is the InChIKey of methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is XNVKWDPOIHSASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O3/c1-12(2,3)19-9-7(11(20)21-4)5-8(14)10(18-9)22-6-13(15,16)17/h5H,6H2,1-4H3,(H,18,19).
What are the key properties of methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 385.18 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(tert-butylamino)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 175275108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).