tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate

C15H19BrF3N3O2 — CID 167230504

IUPACtert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\c1cccc(Br)n1)C(F)(F)F
InChIInChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)21-9-5-8-20-12(15(17,18)19)10-6-4-7-11(16)22-10/h4,6-7H,5,8-9H2,1-3H3,(H,21,23)/b20-12+
InChIKeyXVLDUSBQPSFYHI-UDWIEESQSA-N
MW410.23 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate

tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate (PubChem CID 167230504) has the molecular formula C15H19BrF3N3O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate
PubChem CID167230504
Molecular FormulaC15H19BrF3N3O2
Molecular Weight410.23 g/mol
Exact Mass409.06
IUPAC Nametert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\c1cccc(Br)n1)C(F)(F)F
InChIInChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)21-9-5-8-20-12(15(17,18)19)10-6-4-7-11(16)22-10/h4,6-7H,5,8-9H2,1-3H3,(H,21,23)/b20-12+
InChIKeyXVLDUSBQPSFYHI-UDWIEESQSA-N
XLogP4.11
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 54.11
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate (CID 167230504) is tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC/N=C(\c1cccc(Br)n1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate?
The InChIKey is XVLDUSBQPSFYHI-UDWIEESQSA-N. The full InChI is InChI=1S/C15H19BrF3N3O2/c1-14(2,3)24-13(23)21-9-5-8-20-12(15(17,18)19)10-6-4-7-11(16)22-10/h4,6-7H,5,8-9H2,1-3H3,(H,21,23)/b20-12+.
What are the key properties of tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate has a molecular weight of 410.23 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(6-bromo-2-pyridinyl)-2,2,2-trifluoroethylidene]amino]propyl]carbamate is sourced from PubChem (CID 167230504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).