(1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline

C17H16F3N — CID 59396651

IUPAC(1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccccc1C[C@@H]1NCCc2ccccc21
InChIInChI=1S/C17H16F3N/c18-17(19,20)15-8-4-2-6-13(15)11-16-14-7-3-1-5-12(14)9-10-21-16/h1-8,16,21H,9-11H2/t16-/m0/s1
InChIKeyTXTMWYMFUIQTIN-INIZCTEOSA-N
MW291.32 g/mol
LogP4.13
Rot. Bonds2

About (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline

(1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 59396651) has the molecular formula C17H16F3N and a molecular weight of 291.32 g/mol. Its IUPAC name is (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID59396651
Molecular FormulaC17H16F3N
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC Name(1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)c1ccccc1C[C@@H]1NCCc2ccccc21
InChIInChI=1S/C17H16F3N/c18-17(19,20)15-8-4-2-6-13(15)11-16-14-7-3-1-5-12(14)9-10-21-16/h1-8,16,21H,9-11H2/t16-/m0/s1
InChIKeyTXTMWYMFUIQTIN-INIZCTEOSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 59396651) is (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline is FC(F)(F)c1ccccc1C[C@@H]1NCCc2ccccc21.
What is the InChIKey of (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is TXTMWYMFUIQTIN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16F3N/c18-17(19,20)15-8-4-2-6-13(15)11-16-14-7-3-1-5-12(14)9-10-21-16/h1-8,16,21H,9-11H2/t16-/m0/s1.
What are the key properties of (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline?
(1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 291.32 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 59396651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).