N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

C18H17F3N2O — CID 71811696

IUPACN-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)NC1CCCc2c(-c3cc(F)c(F)cc3F)cncc21
InChIInChI=1S/C18H17F3N2O/c1-2-18(24)23-17-5-3-4-10-12(8-22-9-13(10)17)11-6-15(20)16(21)7-14(11)19/h6-9,17H,2-5H2,1H3,(H,23,24)
InChIKeyXBIIVZQGMZWYPK-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.07
Rot. Bonds3

About N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide

N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (PubChem CID 71811696) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.

Molecular Properties

Compound NameN-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
PubChem CID71811696
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC NameN-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
SMILESCCC(=O)NC1CCCc2c(-c3cc(F)c(F)cc3F)cncc21
InChIInChI=1S/C18H17F3N2O/c1-2-18(24)23-17-5-3-4-10-12(8-22-9-13(10)17)11-6-15(20)16(21)7-14(11)19/h6-9,17H,2-5H2,1H3,(H,23,24)
InChIKeyXBIIVZQGMZWYPK-UHFFFAOYSA-N
XLogP4.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The IUPAC name of N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide (CID 71811696) is N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide.
What is the SMILES notation for N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The canonical SMILES for N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is CCC(=O)NC1CCCc2c(-c3cc(F)c(F)cc3F)cncc21.
What is the InChIKey of N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
The InChIKey is XBIIVZQGMZWYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-2-18(24)23-17-5-3-4-10-12(8-22-9-13(10)17)11-6-15(20)16(21)7-14(11)19/h6-9,17H,2-5H2,1H3,(H,23,24).
What are the key properties of N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide?
N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide has a molecular weight of 334.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide is sourced from PubChem (CID 71811696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).