2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine

C17H17F3N2 — CID 23435822

IUPAC2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCN1CCc2c(-c3ccc(C(F)(F)F)cc3)ccc(N)c2C1
InChIInChI=1S/C17H17F3N2/c1-22-9-8-14-13(6-7-16(21)15(14)10-22)11-2-4-12(5-3-11)17(18,19)20/h2-7H,8-10,21H2,1H3
InChIKeyYJNXWIAEVICOOM-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.94
Rot. Bonds1

About 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 23435822) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID23435822
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCN1CCc2c(-c3ccc(C(F)(F)F)cc3)ccc(N)c2C1
InChIInChI=1S/C17H17F3N2/c1-22-9-8-14-13(6-7-16(21)15(14)10-22)11-2-4-12(5-3-11)17(18,19)20/h2-7H,8-10,21H2,1H3
InChIKeyYJNXWIAEVICOOM-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.94
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-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 23435822) is 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine is CN1CCc2c(-c3ccc(C(F)(F)F)cc3)ccc(N)c2C1.
What is the InChIKey of 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is YJNXWIAEVICOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2/c1-22-9-8-14-13(6-7-16(21)15(14)10-22)11-2-4-12(5-3-11)17(18,19)20/h2-7H,8-10,21H2,1H3.
What are the key properties of 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 306.33 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 23435822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).