5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

C16H21F3N2 — CID 104557579

IUPAC5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)C1CCN(Cc2cccc3c2CCNC3)CC1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)14-5-8-21(9-6-14)11-13-3-1-2-12-10-20-7-4-15(12)13/h1-3,14,20H,4-11H2
InChIKeyVAFWJDFSIBLMOY-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.11
Rot. Bonds2

About 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 104557579) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID104557579
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESFC(F)(F)C1CCN(Cc2cccc3c2CCNC3)CC1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)14-5-8-21(9-6-14)11-13-3-1-2-12-10-20-7-4-15(12)13/h1-3,14,20H,4-11H2
InChIKeyVAFWJDFSIBLMOY-UHFFFAOYSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104557395
5-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 20825799
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)pyrrolidin-3-amine
CID 104557518
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 104557329
5-[(2,4-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104557490
8-(azepan-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104102
5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 104557510
ethane;4-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 166485971
5-(4-tert-butylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 81215388
2,2-difluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)ethanamine
CID 104557620
5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 81218405
N-(1,2,3,4-tetrahydroisoquinolin-5-ylmethyl)propan-2-amine
CID 104557343

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 104557579) is 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is FC(F)(F)C1CCN(Cc2cccc3c2CCNC3)CC1.
What is the InChIKey of 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is VAFWJDFSIBLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c17-16(18,19)14-5-8-21(9-6-14)11-13-3-1-2-12-10-20-7-4-15(12)13/h1-3,14,20H,4-11H2.
What are the key properties of 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 298.35 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 104557579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).