tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate

C13H17ClF3N3O2 — CID 102716232

IUPACtert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H17ClF3N3O2/c1-12(2,3)22-11(21)19-5-4-18-10-7-8(13(15,16)17)6-9(14)20-10/h6-7H,4-5H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyXOIYWBJGKDQPIM-UHFFFAOYSA-N
MW339.75 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate

tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate (PubChem CID 102716232) has the molecular formula C13H17ClF3N3O2 and a molecular weight of 339.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
PubChem CID102716232
Molecular FormulaC13H17ClF3N3O2
Molecular Weight339.75 g/mol
Exact Mass339.10
IUPAC Nametert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(C(F)(F)F)cc(Cl)n1
InChIInChI=1S/C13H17ClF3N3O2/c1-12(2,3)22-11(21)19-5-4-18-10-7-8(13(15,16)17)6-9(14)20-10/h6-7H,4-5H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyXOIYWBJGKDQPIM-UHFFFAOYSA-N
XLogP3.69
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide
CID 102716189
tert-butyl N-[2-[(6-chloro-2-propylpyrimidin-4-yl)amino]ethyl]carbamate
CID 114518283
2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 71628764
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
6-chloro-N-[4-(2-methoxyethoxy)butyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102716177
6-chloro-N-pent-4-ynyl-4-(trifluoromethyl)pyridin-2-amine
CID 106223110
N-[2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 106767206
N-but-3-enyl-6-chloro-4-(trifluoromethyl)pyridin-2-amine
CID 106196196
2-[[6-(propylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]ethylurea
CID 102719108
methyl 2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 103879996
6-chloro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 106421504
6-chloro-N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine
CID 102716198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate (CID 102716232) is tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cc(C(F)(F)F)cc(Cl)n1.
What is the InChIKey of tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate?
The InChIKey is XOIYWBJGKDQPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O2/c1-12(2,3)22-11(21)19-5-4-18-10-7-8(13(15,16)17)6-9(14)20-10/h6-7H,4-5H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate has a molecular weight of 339.75 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate is sourced from PubChem (CID 102716232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).