N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine

C17H25F3N2 — CID 83956704

IUPACN-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc2c(c1)CC(CC)N(CC(F)(F)F)C2
InChIInChI=1S/C17H25F3N2/c1-3-7-21-10-13-5-6-14-11-22(12-17(18,19)20)16(4-2)9-15(14)8-13/h5-6,8,16,21H,3-4,7,9-12H2,1-2H3
InChIKeyLIWKCQMJULDSEB-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.89
Rot. Bonds6

About N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine

N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine (PubChem CID 83956704) has the molecular formula C17H25F3N2 and a molecular weight of 314.40 g/mol. Its IUPAC name is N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine
PubChem CID83956704
Molecular FormulaC17H25F3N2
Molecular Weight314.40 g/mol
Exact Mass314.20
IUPAC NameN-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc2c(c1)CC(CC)N(CC(F)(F)F)C2
InChIInChI=1S/C17H25F3N2/c1-3-7-21-10-13-5-6-14-11-22(12-17(18,19)20)16(4-2)9-15(14)8-13/h5-6,8,16,21H,3-4,7,9-12H2,1-2H3
InChIKeyLIWKCQMJULDSEB-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine (CID 83956704) is N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine is CCCNCc1ccc2c(c1)CC(CC)N(CC(F)(F)F)C2.
What is the InChIKey of N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine?
The InChIKey is LIWKCQMJULDSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-3-7-21-10-13-5-6-14-11-22(12-17(18,19)20)16(4-2)9-15(14)8-13/h5-6,8,16,21H,3-4,7,9-12H2,1-2H3.
What are the key properties of N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine?
N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine has a molecular weight of 314.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]propan-1-amine is sourced from PubChem (CID 83956704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).