tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane

C13H19ClF3N3O2 — CID 177168278

IUPACtert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NNc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C11H13ClF3N3O2.C2H6/c1-10(2,3)20-9(19)18-17-7-5-4-6(8(12)16-7)11(13,14)15;1-2/h4-5H,1-3H3,(H,16,17)(H,18,19);1-2H3
InChIKeyQNBOIMBRSFHKRY-UHFFFAOYSA-N
MW341.76 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane

tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane (PubChem CID 177168278) has the molecular formula C13H19ClF3N3O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane
PubChem CID177168278
Molecular FormulaC13H19ClF3N3O2
Molecular Weight341.76 g/mol
Exact Mass341.11
IUPAC Nametert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NNc1ccc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C11H13ClF3N3O2.C2H6/c1-10(2,3)20-9(19)18-17-7-5-4-6(8(12)16-7)11(13,14)15;1-2/h4-5H,1-3H3,(H,16,17)(H,18,19);1-2H3
InChIKeyQNBOIMBRSFHKRY-UHFFFAOYSA-N
XLogP4.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane 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

tert-butyl N-[(6-bromo-5-chloro-2-pyridinyl)amino]carbamate
CID 174657616
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
CID 124909096
3-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
CID 59300473
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
CID 134121414
tert-butyl 3-[2-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-5-methyl-1,3,2-dioxazol-4-yl]propanoate
CID 141225730
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
tert-butyl N-[[5-amino-6-(2-chloro-5-fluorophenoxy)-2-pyridinyl]amino]carbamate
CID 170436054
tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate
CID 175174344
tert-butyl N-[2,6-dimethyl-4-(trifluoromethyl)anilino]carbamate
CID 172557804
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane?
The IUPAC name of tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane (CID 177168278) is tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane is CC.CC(C)(C)OC(=O)NNc1ccc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane?
The InChIKey is QNBOIMBRSFHKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2.C2H6/c1-10(2,3)20-9(19)18-17-7-5-4-6(8(12)16-7)11(13,14)15;1-2/h4-5H,1-3H3,(H,16,17)(H,18,19);1-2H3.
What are the key properties of tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane?
tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane has a molecular weight of 341.76 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamate;ethane is sourced from PubChem (CID 177168278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).