3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine

C15H9BrF3N3 — CID 87174090

IUPAC3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine
SMILESFC(F)(F)c1ccnc(Nc2nc(Br)cc3ccccc23)c1
InChIInChI=1S/C15H9BrF3N3/c16-12-7-9-3-1-2-4-11(9)14(21-12)22-13-8-10(5-6-20-13)15(17,18)19/h1-8H,(H,20,21,22)
InChIKeyYVWAAWMNKSPJHP-UHFFFAOYSA-N
MW368.16 g/mol
LogP5.15
Rot. Bonds2

About 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine

3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine (PubChem CID 87174090) has the molecular formula C15H9BrF3N3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine.

Molecular Properties

Compound Name3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine
PubChem CID87174090
Molecular FormulaC15H9BrF3N3
Molecular Weight368.16 g/mol
Exact Mass366.99
IUPAC Name3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine
SMILESFC(F)(F)c1ccnc(Nc2nc(Br)cc3ccccc23)c1
InChIInChI=1S/C15H9BrF3N3/c16-12-7-9-3-1-2-4-11(9)14(21-12)22-13-8-10(5-6-20-13)15(17,18)19/h1-8H,(H,20,21,22)
InChIKeyYVWAAWMNKSPJHP-UHFFFAOYSA-N
XLogP5.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.16
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isoquinolin-3-Amine
CID 311869
1-(Piperazin-1-yl)isoquinoline
CID 15887436
N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)isoquinolin-1-amine
CID 11554490
2-(Pyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 44380878
N-phenylisoquinolin-1-amine
CID 613037
2-(3-Bromophenyl)pyrido[2,3-d]pyrimidine
CID 44435039
N-(3-bromophenyl)isoquinolin-1-amine
CID 4321095
Pyrido[4,3-d]pyrimidine-4,7-diamine,n4-[[2-(trifluoromethyl)phenyl]methyl]-
CID 5328084
N-pyridin-2-yl-3-pyridin-2-yliminoisoindol-1-amine
CID 6362174
N'-[7-(4-bromophenyl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
CID 10193693
7-Pyridin-4-ylisoquinolin-1-amine
CID 44533028
N-methylisoquinolin-1-amine
CID 22978454

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?
The IUPAC name of 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine (CID 87174090) is 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine.
What is the SMILES notation for 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?
The canonical SMILES for 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine is FC(F)(F)c1ccnc(Nc2nc(Br)cc3ccccc23)c1.
What is the InChIKey of 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?
The InChIKey is YVWAAWMNKSPJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3/c16-12-7-9-3-1-2-4-11(9)14(21-12)22-13-8-10(5-6-20-13)15(17,18)19/h1-8H,(H,20,21,22).
What are the key properties of 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine?
3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine has a molecular weight of 368.16 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-amine is sourced from PubChem (CID 87174090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).