1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine

C23H21F3N2O — CID 142787059

IUPAC1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESCc1ccc(C2NCCc3c(N)cccc32)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O/c1-14-5-6-16(22-19-3-2-4-21(27)18(19)11-12-28-22)13-20(14)15-7-9-17(10-8-15)29-23(24,25)26/h2-10,13,22,28H,11-12,27H2,1H3
InChIKeyMBSLIXFKMOJXJH-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.38
Rot. Bonds3

About 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine

1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine (PubChem CID 142787059) has the molecular formula C23H21F3N2O and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine.

Molecular Properties

Compound Name1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
PubChem CID142787059
Molecular FormulaC23H21F3N2O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESCc1ccc(C2NCCc3c(N)cccc32)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H21F3N2O/c1-14-5-6-16(22-19-3-2-4-21(27)18(19)11-12-28-22)13-20(14)15-7-9-17(10-8-15)29-23(24,25)26/h2-10,13,22,28H,11-12,27H2,1H3
InChIKeyMBSLIXFKMOJXJH-UHFFFAOYSA-N
XLogP5.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.38
H-Bond Donors ≤ 52
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 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine?
The IUPAC name of 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine (CID 142787059) is 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine.
What is the SMILES notation for 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine?
The canonical SMILES for 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine is Cc1ccc(C2NCCc3c(N)cccc32)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine?
The InChIKey is MBSLIXFKMOJXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O/c1-14-5-6-16(22-19-3-2-4-21(27)18(19)11-12-28-22)13-20(14)15-7-9-17(10-8-15)29-23(24,25)26/h2-10,13,22,28H,11-12,27H2,1H3.
What are the key properties of 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine?
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine has a molecular weight of 398.43 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4-tetrahydroisoquinolin-5-amine is sourced from PubChem (CID 142787059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).