7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline

C16H17F3N2 — CID 117474743

IUPAC7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1cncc2cc(CC3CCCNC3)ccc12
InChIInChI=1S/C16H17F3N2/c17-16(18,19)15-10-21-9-13-7-11(3-4-14(13)15)6-12-2-1-5-20-8-12/h3-4,7,9-10,12,20H,1-2,5-6,8H2
InChIKeyBJSUKDZPMJLPEO-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.80
Rot. Bonds2

About 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline

7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline (PubChem CID 117474743) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline
PubChem CID117474743
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1cncc2cc(CC3CCCNC3)ccc12
InChIInChI=1S/C16H17F3N2/c17-16(18,19)15-10-21-9-13-7-11(3-4-14(13)15)6-12-2-1-5-20-8-12/h3-4,7,9-10,12,20H,1-2,5-6,8H2
InChIKeyBJSUKDZPMJLPEO-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(piperidin-2-ylmethyl)-4-(trifluoromethyl)isoquinoline
CID 117474742
7-piperidin-4-yl-4-(trifluoromethyl)isoquinoline
CID 117449782
3-methyl-6-(piperidin-3-ylmethyl)quinoline
CID 116997414
N-[[4-(trifluoromethyl)isoquinolin-7-yl]methyl]hydroxylamine
CID 117356971
2-methyl-4-(piperidin-3-ylmethyl)-6-(trifluoromethyl)pyridine
CID 146284962
3-bromo-5-(piperidin-3-ylmethyl)pyridine
CID 104811408
3-[[2-methoxy-3-(trifluoromethyl)phenyl]methyl]piperidine
CID 84810047
2-methyl-1-[4-(trifluoromethyl)isoquinolin-7-yl]propan-2-amine
CID 117424152
3-[[3-(1,1-difluoroethyl)phenyl]methyl]piperidine
CID 84701353
4-[4-(trifluoromethyl)isoquinolin-7-yl]butan-1-amine
CID 117424153
2,3-dimethyl-6-(piperidin-3-ylmethyl)-1H-indole
CID 117358368
7-(piperidin-3-ylmethyl)quinoline
CID 84791058

Frequently Asked Questions

What is the IUPAC name of 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline (CID 117474743) is 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline is FC(F)(F)c1cncc2cc(CC3CCCNC3)ccc12.
What is the InChIKey of 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline?
The InChIKey is BJSUKDZPMJLPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c17-16(18,19)15-10-21-9-13-7-11(3-4-14(13)15)6-12-2-1-5-20-8-12/h3-4,7,9-10,12,20H,1-2,5-6,8H2.
What are the key properties of 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline?
7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline has a molecular weight of 294.32 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(piperidin-3-ylmethyl)-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 117474743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).