tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H21BrF2N2O4 — CID 164754575

IUPACtert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)F)c(Br)cn1
InChIInChI=1S/C16H21BrF2N2O4/c1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)11-7-9(12(18)19)10(17)8-20-11/h7-8,12H,1-6H3
InChIKeyBGMYXSZDGSJAFP-UHFFFAOYSA-N
MW423.25 g/mol
LogP5.46
Rot. Bonds2

About tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 164754575) has the molecular formula C16H21BrF2N2O4 and a molecular weight of 423.25 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID164754575
Molecular FormulaC16H21BrF2N2O4
Molecular Weight423.25 g/mol
Exact Mass422.07
IUPAC Nametert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)F)c(Br)cn1
InChIInChI=1S/C16H21BrF2N2O4/c1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)11-7-9(12(18)19)10(17)8-20-11/h7-8,12H,1-6H3
InChIKeyBGMYXSZDGSJAFP-UHFFFAOYSA-N
XLogP5.46
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.25
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 164754575) is tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)F)c(Br)cn1.
What is the InChIKey of tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BGMYXSZDGSJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2N2O4/c1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)11-7-9(12(18)19)10(17)8-20-11/h7-8,12H,1-6H3.
What are the key properties of tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 423.25 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-(difluoromethyl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 164754575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).