N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine

C11H14BrF3N2O — CID 80674354

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine
SMILESCOCC(Br)CN(C)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H14BrF3N2O/c1-17(6-8(12)7-18-2)10-5-3-4-9(16-10)11(13,14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyVJUVPVZVBFMBHM-UHFFFAOYSA-N
MW327.14 g/mol
LogP2.95
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine

N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 80674354) has the molecular formula C11H14BrF3N2O and a molecular weight of 327.14 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine
PubChem CID80674354
Molecular FormulaC11H14BrF3N2O
Molecular Weight327.14 g/mol
Exact Mass326.02
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine
SMILESCOCC(Br)CN(C)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C11H14BrF3N2O/c1-17(6-8(12)7-18-2)10-5-3-4-9(16-10)11(13,14)15/h3-5,8H,6-7H2,1-2H3
InChIKeyVJUVPVZVBFMBHM-UHFFFAOYSA-N
XLogP2.95
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine (CID 80674354) is N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine is COCC(Br)CN(C)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VJUVPVZVBFMBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O/c1-17(6-8(12)7-18-2)10-5-3-4-9(16-10)11(13,14)15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine?
N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 327.14 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 80674354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).