(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

C17H17BrF3N3 — CID 146266963

IUPAC(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC[C@@H]1Cc2cc(N)ccc2[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F
InChIInChI=1S/C17H17BrF3N3/c1-10-6-11-7-13(22)3-4-14(11)16(24(10)9-17(19,20)21)15-5-2-12(18)8-23-15/h2-5,7-8,10,16H,6,9,22H2,1H3/t10-,16+/m1/s1
InChIKeyBARCNMICZFYSON-HWPZZCPQSA-N
MW400.24 g/mol
LogP4.32
Rot. Bonds2

About (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine

(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 146266963) has the molecular formula C17H17BrF3N3 and a molecular weight of 400.24 g/mol. Its IUPAC name is (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID146266963
Molecular FormulaC17H17BrF3N3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
SMILESC[C@@H]1Cc2cc(N)ccc2[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F
InChIInChI=1S/C17H17BrF3N3/c1-10-6-11-7-13(22)3-4-14(11)16(24(10)9-17(19,20)21)15-5-2-12(18)8-23-15/h2-5,7-8,10,16H,6,9,22H2,1H3/t10-,16+/m1/s1
InChIKeyBARCNMICZFYSON-HWPZZCPQSA-N
XLogP4.32
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine (CID 146266963) is (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is C[C@@H]1Cc2cc(N)ccc2[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F.
What is the InChIKey of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is BARCNMICZFYSON-HWPZZCPQSA-N. The full InChI is InChI=1S/C17H17BrF3N3/c1-10-6-11-7-13(22)3-4-14(11)16(24(10)9-17(19,20)21)15-5-2-12(18)8-23-15/h2-5,7-8,10,16H,6,9,22H2,1H3/t10-,16+/m1/s1.
What are the key properties of (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine?
(1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 400.24 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(5-bromo-2-pyridinyl)-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 146266963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).