tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate

C13H18F2N2O2 — CID 163368531

IUPACtert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cnccc1C(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17(4)8-9-7-16-6-5-10(9)11(14)15/h5-7,11H,8H2,1-4H3
InChIKeyRKRLAUPIQVDQTR-UHFFFAOYSA-N
MW272.29 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate

tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate (PubChem CID 163368531) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
PubChem CID163368531
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Nametert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate
SMILESCN(Cc1cnccc1C(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17(4)8-9-7-16-6-5-10(9)11(14)15/h5-7,11H,8H2,1-4H3
InChIKeyRKRLAUPIQVDQTR-UHFFFAOYSA-N
XLogP3.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate (CID 163368531) is tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate is CN(Cc1cnccc1C(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
The InChIKey is RKRLAUPIQVDQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-13(2,3)19-12(18)17(4)8-9-7-16-6-5-10(9)11(14)15/h5-7,11H,8H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate has a molecular weight of 272.29 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(difluoromethyl)-3-pyridinyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 163368531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).