7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline

C16H17F3N2 — CID 117474742

IUPAC7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1cncc2cc(CC3CCCCN3)ccc12
InChIInChI=1S/C16H17F3N2/c17-16(18,19)15-10-20-9-12-7-11(4-5-14(12)15)8-13-3-1-2-6-21-13/h4-5,7,9-10,13,21H,1-3,6,8H2
InChIKeyDKJKLWKDLZVYSI-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.94
Rot. Bonds2

About 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline

7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline (PubChem CID 117474742) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline
PubChem CID117474742
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1cncc2cc(CC3CCCCN3)ccc12
InChIInChI=1S/C16H17F3N2/c17-16(18,19)15-10-20-9-12-7-11(4-5-14(12)15)8-13-3-1-2-6-21-13/h4-5,7,9-10,13,21H,1-3,6,8H2
InChIKeyDKJKLWKDLZVYSI-UHFFFAOYSA-N
XLogP3.94
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-7-(piperidin-2-ylmethyl)isoquinoline
CID 117454055
7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline
CID 117474743
(2S)-2-(naphthalen-2-ylmethyl)piperidine
CID 94603397
2-methyl-1-[4-(trifluoromethyl)isoquinolin-7-yl]propan-2-amine
CID 117424152
5-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308308
2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 117401448
2-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84806173
7-piperidin-4-yl-4-(trifluoromethyl)isoquinoline
CID 117449782
6-(piperidin-2-ylmethyl)-1,2-benzoxazole
CID 117308307
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine
CID 117424153
4-tert-butyl-7-piperidin-2-ylisoquinoline
CID 117424916

Frequently Asked Questions

What is the IUPAC name of 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline (CID 117474742) is 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline is FC(F)(F)c1cncc2cc(CC3CCCCN3)ccc12.
What is the InChIKey of 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline?
The InChIKey is DKJKLWKDLZVYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c17-16(18,19)15-10-20-9-12-7-11(4-5-14(12)15)8-13-3-1-2-6-21-13/h4-5,7,9-10,13,21H,1-3,6,8H2.
What are the key properties of 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline?
7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline has a molecular weight of 294.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 117474742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).