tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate

C16H23BrF3N3O2 — CID 167230766

IUPACtert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)Cc1cc(C(F)(F)F)cc(Br)n1
InChIInChI=1S/C16H23BrF3N3O2/c1-15(2,3)25-14(24)21-6-5-7-23(4)10-12-8-11(16(18,19)20)9-13(17)22-12/h8-9H,5-7,10H2,1-4H3,(H,21,24)
InChIKeyJSLGUFNUNPABJR-UHFFFAOYSA-N
MW426.28 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate

tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate (PubChem CID 167230766) has the molecular formula C16H23BrF3N3O2 and a molecular weight of 426.28 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate
PubChem CID167230766
Molecular FormulaC16H23BrF3N3O2
Molecular Weight426.28 g/mol
Exact Mass425.09
IUPAC Nametert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)Cc1cc(C(F)(F)F)cc(Br)n1
InChIInChI=1S/C16H23BrF3N3O2/c1-15(2,3)25-14(24)21-6-5-7-23(4)10-12-8-11(16(18,19)20)9-13(17)22-12/h8-9H,5-7,10H2,1-4H3,(H,21,24)
InChIKeyJSLGUFNUNPABJR-UHFFFAOYSA-N
XLogP4.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
CID 167230577
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoate
CID 166979736
tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate
CID 75482555
tert-butyl N-[2-[4-hydroxybutyl(methyl)amino]ethyl]carbamate
CID 177165285
tert-butyl N-[3-(trifluoromethylsulfanyl)propyl]carbamate
CID 75530538
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[(4R)-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-methylpentyl]carbamate
CID 122549183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate (CID 167230766) is tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)Cc1cc(C(F)(F)F)cc(Br)n1.
What is the InChIKey of tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate?
The InChIKey is JSLGUFNUNPABJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3N3O2/c1-15(2,3)25-14(24)21-6-5-7-23(4)10-12-8-11(16(18,19)20)9-13(17)22-12/h8-9H,5-7,10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate?
tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate has a molecular weight of 426.28 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]propyl]carbamate is sourced from PubChem (CID 167230766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).