tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate

C11H12ClF3N2O2 — CID 130453693

IUPACtert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c1-10(2,3)19-9(18)16-6-4-5-7(12)17-8(6)11(13,14)15/h4-5H,1-3H3,(H,16,18)
InChIKeyIAEHWPARBYUCCM-UHFFFAOYSA-N
MW296.68 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 130453693) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID130453693
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Nametert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c1-10(2,3)19-9(18)16-6-4-5-7(12)17-8(6)11(13,14)15/h4-5H,1-3H3,(H,16,18)
InChIKeyIAEHWPARBYUCCM-UHFFFAOYSA-N
XLogP4.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715413
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
CID 131617499
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
CID 138502896
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169136684
tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
CID 159776807
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate (CID 130453693) is tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is IAEHWPARBYUCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-10(2,3)19-9(18)16-6-4-5-7(12)17-8(6)11(13,14)15/h4-5H,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 296.68 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 130453693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).