N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine

C12H16BrF3N2 — CID 155579981

IUPACN-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)c1cc(CNCC(F)(F)F)c(Br)cn1
InChIInChI=1S/C12H16BrF3N2/c1-11(2,3)10-4-8(9(13)6-18-10)5-17-7-12(14,15)16/h4,6,17H,5,7H2,1-3H3
InChIKeyPBURIINAKAMNKT-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.79
Rot. Bonds3

About N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine

N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 155579981) has the molecular formula C12H16BrF3N2 and a molecular weight of 325.17 g/mol. Its IUPAC name is N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine
PubChem CID155579981
Molecular FormulaC12H16BrF3N2
Molecular Weight325.17 g/mol
Exact Mass324.04
IUPAC NameN-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine
SMILESCC(C)(C)c1cc(CNCC(F)(F)F)c(Br)cn1
InChIInChI=1S/C12H16BrF3N2/c1-11(2,3)10-4-8(9(13)6-18-10)5-17-7-12(14,15)16/h4,6,17H,5,7H2,1-3H3
InChIKeyPBURIINAKAMNKT-UHFFFAOYSA-N
XLogP3.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine (CID 155579981) is N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine is CC(C)(C)c1cc(CNCC(F)(F)F)c(Br)cn1.
What is the InChIKey of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is PBURIINAKAMNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3N2/c1-11(2,3)10-4-8(9(13)6-18-10)5-17-7-12(14,15)16/h4,6,17H,5,7H2,1-3H3.
What are the key properties of N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine?
N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 325.17 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-tert-butyl-4-pyridinyl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 155579981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).