tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate

C11H13F3N2O2 — CID 59455734

IUPACtert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2/c1-10(2,3)18-9(17)16-8-4-7(5-15-6-8)11(12,13)14/h4-6H,1-3H3,(H,16,17)
InChIKeyFPMPSEZVIVLPGK-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.45
Rot. Bonds1

About tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 59455734) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID59455734
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Nametert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2O2/c1-10(2,3)18-9(17)16-8-4-7(5-15-6-8)11(12,13)14/h4-6H,1-3H3,(H,16,17)
InChIKeyFPMPSEZVIVLPGK-UHFFFAOYSA-N
XLogP3.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(pyridin-3-yl)carbamate
CID 235275
Cyclopentyl pyridin-3-ylcarbamate
CID 694562
(6-Chloro-pyridin-3-yl)-carbamic acid tert-butyl ester
CID 7330593
1-methylprop-2-ynyl N-[4-(trifluoromethyl)pyridin-3-yl]carbamate
CID 2727131
N-(4-methylpyridin-3-yl)acetamide
CID 20786326
tert-butyl N-(2-methylpyridin-3-yl)carbamate
CID 68563825
4-(Boc-amino)pyridine
CID 9990210
3-Amino-4-(Boc-amino)pyridine
CID 11095863
Acetamide, 2,2,2-trifluoro-N-3-pyridinyl-
CID 605298
2-propynyl N-[4-(trifluoromethyl)-3-pyridinyl]carbamate
CID 2726867
2,2,2-trifluoroethyl N-(pyridin-3-yl)carbamate
CID 8851547
5-Amino-2-bromopyridine, 5-BOC protected
CID 7204889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 59455734) is tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cncc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is FPMPSEZVIVLPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-10(2,3)18-9(17)16-8-4-7(5-15-6-8)11(12,13)14/h4-6H,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 262.23 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 59455734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).