2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine

C14H16BrF3N2 — CID 114489510

IUPAC2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine
SMILESNCC(c1ccc(Br)cc1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2/c15-12-3-1-10(2-4-12)13(9-19)20-7-5-11(6-8-20)14(16,17)18/h1-5,13H,6-9,19H2
InChIKeyMYOROJUMRNSWJW-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.64
Rot. Bonds3

About 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine

2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine (PubChem CID 114489510) has the molecular formula C14H16BrF3N2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine
PubChem CID114489510
Molecular FormulaC14H16BrF3N2
Molecular Weight349.19 g/mol
Exact Mass348.04
IUPAC Name2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine
SMILESNCC(c1ccc(Br)cc1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H16BrF3N2/c15-12-3-1-10(2-4-12)13(9-19)20-7-5-11(6-8-20)14(16,17)18/h1-5,13H,6-9,19H2
InChIKeyMYOROJUMRNSWJW-UHFFFAOYSA-N
XLogP3.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine (CID 114489510) is 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine is NCC(c1ccc(Br)cc1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine?
The InChIKey is MYOROJUMRNSWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2/c15-12-3-1-10(2-4-12)13(9-19)20-7-5-11(6-8-20)14(16,17)18/h1-5,13H,6-9,19H2.
What are the key properties of 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine?
2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine has a molecular weight of 349.19 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanamine is sourced from PubChem (CID 114489510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).