3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline

C19H16F3N — CID 11652586

IUPAC3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1c(CCCc2ccccc2)ncc2ccccc12
InChIInChI=1S/C19H16F3N/c20-19(21,22)18-16-11-5-4-10-15(16)13-23-17(18)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2
InChIKeySRSQNRMWENMTSB-UHFFFAOYSA-N
MW315.34 g/mol
LogP5.43
Rot. Bonds4

About 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline

3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline (PubChem CID 11652586) has the molecular formula C19H16F3N and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline
PubChem CID11652586
Molecular FormulaC19H16F3N
Molecular Weight315.34 g/mol
Exact Mass315.12
IUPAC Name3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline
SMILESFC(F)(F)c1c(CCCc2ccccc2)ncc2ccccc12
InChIInChI=1S/C19H16F3N/c20-19(21,22)18-16-11-5-4-10-15(16)13-23-17(18)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2
InChIKeySRSQNRMWENMTSB-UHFFFAOYSA-N
XLogP5.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.34
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Quinoline
CID 7047
Isoquinoline
CID 8405
4-Methylquinoline
CID 10285
Benzo(F)Quinoline
CID 6796
Lauryl Isoquinolinium Bromide
CID 7132
3-Methylquinoline
CID 11926
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Phenanthridine
CID 9189
Benzo(h)quinoline
CID 9191
3-Methylisoquinoline
CID 14306
Quinolinium, 1-(phenylmethyl)-, chloride (1:1)
CID 85025
N-Methylisoquinolinium iodide
CID 19850

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline?
The IUPAC name of 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline (CID 11652586) is 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline?
The canonical SMILES for 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline is FC(F)(F)c1c(CCCc2ccccc2)ncc2ccccc12.
What is the InChIKey of 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline?
The InChIKey is SRSQNRMWENMTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N/c20-19(21,22)18-16-11-5-4-10-15(16)13-23-17(18)12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,13H,6,9,12H2.
What are the key properties of 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline?
3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline has a molecular weight of 315.34 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropyl)-4-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 11652586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).