2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine

C17H16ClF3N2 — CID 176884670

IUPAC2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESNc1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C17H16ClF3N2/c18-16-8-14(17(19,20)21)3-1-13(16)10-23-6-5-11-7-15(22)4-2-12(11)9-23/h1-4,7-8H,5-6,9-10,22H2
InChIKeyLYISOSUGOALGGW-UHFFFAOYSA-N
MW340.78 g/mol
LogP4.50
Rot. Bonds2

About 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine

2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 176884670) has the molecular formula C17H16ClF3N2 and a molecular weight of 340.78 g/mol. Its IUPAC name is 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID176884670
Molecular FormulaC17H16ClF3N2
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESNc1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1Cl)C2
InChIInChI=1S/C17H16ClF3N2/c18-16-8-14(17(19,20)21)3-1-13(16)10-23-6-5-11-7-15(22)4-2-12(11)9-23/h1-4,7-8H,5-6,9-10,22H2
InChIKeyLYISOSUGOALGGW-UHFFFAOYSA-N
XLogP4.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 176884670) is 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine is Nc1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1Cl)C2.
What is the InChIKey of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is LYISOSUGOALGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2/c18-16-8-14(17(19,20)21)3-1-13(16)10-23-6-5-11-7-15(22)4-2-12(11)9-23/h1-4,7-8H,5-6,9-10,22H2.
What are the key properties of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine?
2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 340.78 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 176884670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).