2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C16H13F3N4 — CID 169324790

IUPAC2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILES[N-]=[N+]=Nc1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4/c17-16(18,19)14-9-13(21-22-20)5-6-15(14)23-8-7-11-3-1-2-4-12(11)10-23/h1-6,9H,7-8,10H2
InChIKeyLXRUJXOWJGLXKQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP5.21
Rot. Bonds2

About 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 169324790) has the molecular formula C16H13F3N4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID169324790
Molecular FormulaC16H13F3N4
Molecular Weight318.30 g/mol
Exact Mass318.11
IUPAC Name2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
SMILES[N-]=[N+]=Nc1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4/c17-16(18,19)14-9-13(21-22-20)5-6-15(14)23-8-7-11-3-1-2-4-12(11)10-23/h1-6,9H,7-8,10H2
InChIKeyLXRUJXOWJGLXKQ-UHFFFAOYSA-N
XLogP5.21
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(trifluoromethyl)phenyl]acetamide
CID 168520250
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(trifluoromethyl)aniline
CID 28510065
2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524548
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2810340
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
CID 66093315
2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42751578
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4,5-difluorophenyl] hypofluorite
CID 145405939
2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 31535193

Frequently Asked Questions

What is the IUPAC name of 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 169324790) is 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is [N-]=[N+]=Nc1ccc(N2CCc3ccccc3C2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is LXRUJXOWJGLXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4/c17-16(18,19)14-9-13(21-22-20)5-6-15(14)23-8-7-11-3-1-2-4-12(11)10-23/h1-6,9H,7-8,10H2.
What are the key properties of 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?
2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 318.30 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-azido-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 169324790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).