1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide

C17H18F3N3O2 — CID 142270751

IUPAC1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide
SMILESNC(=O)c1cccc(OC(F)(F)F)c1.Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C9H12N2.C8H6F3NO2/c10-9-2-1-7-3-4-11-6-8(7)5-9;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-2,5,11H,3-4,6,10H2;1-4H,(H2,12,13)
InChIKeyJPHZFRUXTZQOJD-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.60
Rot. Bonds2

About 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide

1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide (PubChem CID 142270751) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide
PubChem CID142270751
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide
SMILESNC(=O)c1cccc(OC(F)(F)F)c1.Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C9H12N2.C8H6F3NO2/c10-9-2-1-7-3-4-11-6-8(7)5-9;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-2,5,11H,3-4,6,10H2;1-4H,(H2,12,13)
InChIKeyJPHZFRUXTZQOJD-UHFFFAOYSA-N
XLogP2.60
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
7-azabicyclo[4.2.0]octa-1,3,5-triene;3-(trifluoromethoxy)benzamide
CID 174355835
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 91560040
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
(1-aminocyclobutyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116598545
1,2,3,4-tetrahydroisoquinolin-6-amine;dihydrobromide
CID 91982951
3-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropoxy]benzamide;hydrochloride
CID 120882283
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
1-[(1R)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 164736174

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide (CID 142270751) is 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide is NC(=O)c1cccc(OC(F)(F)F)c1.Nc1ccc2c(c1)CNCC2.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide?
The InChIKey is JPHZFRUXTZQOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C8H6F3NO2/c10-9-2-1-7-3-4-11-6-8(7)5-9;9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-2,5,11H,3-4,6,10H2;1-4H,(H2,12,13).
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide?
1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide has a molecular weight of 353.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-7-amine;3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 142270751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).