N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline

C17H17F3N2 — CID 12064184

IUPACN-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline
SMILESCNc1ccc(C(F)(F)F)cc1C1NCCc2ccccc21
InChIInChI=1S/C17H17F3N2/c1-21-15-7-6-12(17(18,19)20)10-14(15)16-13-5-3-2-4-11(13)8-9-22-16/h2-7,10,16,21-22H,8-9H2,1H3
InChIKeyLZJZHKUTPBJELK-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.98
Rot. Bonds2

About N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline

N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline (PubChem CID 12064184) has the molecular formula C17H17F3N2 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline
PubChem CID12064184
Molecular FormulaC17H17F3N2
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC NameN-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline
SMILESCNc1ccc(C(F)(F)F)cc1C1NCCc2ccccc21
InChIInChI=1S/C17H17F3N2/c1-21-15-7-6-12(17(18,19)20)10-14(15)16-13-5-3-2-4-11(13)8-9-22-16/h2-7,10,16,21-22H,8-9H2,1H3
InChIKeyLZJZHKUTPBJELK-UHFFFAOYSA-N
XLogP3.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Nomifensine
CID 4528
6-Methyl-1,2,3,4-tetrahydroquinoline
CID 66678
(S)-Nomifensine
CID 55993
(+)-Nomifensine
CID 12884652
Monometacrine
CID 145765
Dihydroethidium
CID 128682
7-benzyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134139964
7-benzyl-8-fluoro-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134143977
N-(2,4-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 24127759
4-(2-fluorophenyl)-3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinoline
CID 3946411
4-(4-nitrophenyl)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2858659
6-(3,5-Difluorophenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
CID 10613134

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline (CID 12064184) is N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline is CNc1ccc(C(F)(F)F)cc1C1NCCc2ccccc21.
What is the InChIKey of N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline?
The InChIKey is LZJZHKUTPBJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2/c1-21-15-7-6-12(17(18,19)20)10-14(15)16-13-5-3-2-4-11(13)8-9-22-16/h2-7,10,16,21-22H,8-9H2,1H3.
What are the key properties of N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline?
N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline has a molecular weight of 306.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 12064184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).