2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate

C24H28Br3F6N3O2 — CID 167619585

IUPAC2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate
SMILESCN(CCC(c1ccc(Br)nc1)C(F)(F)F)C(=O)OC(C)(C)C.FC(F)(F)C(CCBr)c1ccc(Br)nc1
InChIInChI=1S/C15H20BrF3N2O2.C9H8Br2F3N/c1-14(2,3)23-13(22)21(4)8-7-11(15(17,18)19)10-5-6-12(16)20-9-10;10-4-3-7(9(12,13)14)6-1-2-8(11)15-5-6/h5-6,9,11H,7-8H2,1-4H3;1-2,5,7H,3-4H2
InChIKeyMGAMPHOUJFNRRM-UHFFFAOYSA-N
MW744.21 g/mol
LogP9.02
Rot. Bonds7

About 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate

2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate (PubChem CID 167619585) has the molecular formula C24H28Br3F6N3O2 and a molecular weight of 744.21 g/mol. Its IUPAC name is 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate
PubChem CID167619585
Molecular FormulaC24H28Br3F6N3O2
Molecular Weight744.21 g/mol
Exact Mass740.96
IUPAC Name2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate
SMILESCN(CCC(c1ccc(Br)nc1)C(F)(F)F)C(=O)OC(C)(C)C.FC(F)(F)C(CCBr)c1ccc(Br)nc1
InChIInChI=1S/C15H20BrF3N2O2.C9H8Br2F3N/c1-14(2,3)23-13(22)21(4)8-7-11(15(17,18)19)10-5-6-12(16)20-9-10;10-4-3-7(9(12,13)14)6-1-2-8(11)15-5-6/h5-6,9,11H,7-8H2,1-4H3;1-2,5,7H,3-4H2
InChIKeyMGAMPHOUJFNRRM-UHFFFAOYSA-N
XLogP9.02
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.21
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate?
The IUPAC name of 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate (CID 167619585) is 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate.
What is the SMILES notation for 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate?
The canonical SMILES for 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate is CN(CCC(c1ccc(Br)nc1)C(F)(F)F)C(=O)OC(C)(C)C.FC(F)(F)C(CCBr)c1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate?
The InChIKey is MGAMPHOUJFNRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2.C9H8Br2F3N/c1-14(2,3)23-13(22)21(4)8-7-11(15(17,18)19)10-5-6-12(16)20-9-10;10-4-3-7(9(12,13)14)6-1-2-8(11)15-5-6/h5-6,9,11H,7-8H2,1-4H3;1-2,5,7H,3-4H2.
What are the key properties of 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate?
2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate has a molecular weight of 744.21 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-bromo-1,1,1-trifluorobutan-2-yl)pyridine;tert-butyl N-[3-(6-bromo-3-pyridinyl)-4,4,4-trifluorobutyl]-N-methylcarbamate is sourced from PubChem (CID 167619585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).