2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

C13H14F3N3 — CID 103371716

IUPAC2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CCc2c(N)cccc2C1)C(F)(F)F
InChIInChI=1S/C13H14F3N3/c14-13(15,16)10(6-17)8-19-5-4-11-9(7-19)2-1-3-12(11)18/h1-3,10H,4-5,7-8,18H2
InChIKeyLQDXSCPGNQXSSO-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.33
Rot. Bonds2

About 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103371716) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103371716
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1CCc2c(N)cccc2C1)C(F)(F)F
InChIInChI=1S/C13H14F3N3/c14-13(15,16)10(6-17)8-19-5-4-11-9(7-19)2-1-3-12(11)18/h1-3,10H,4-5,7-8,18H2
InChIKeyLQDXSCPGNQXSSO-UHFFFAOYSA-N
XLogP2.33
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
2-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019122
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935
4-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,3-diol
CID 61019113
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114523963
2-[(5-bromo-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017926
2-(2-methylidenebutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 66046703
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61014282
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 102877712
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
CID 107739144

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103371716) is 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is N#CC(CN1CCc2c(N)cccc2C1)C(F)(F)F.
What is the InChIKey of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is LQDXSCPGNQXSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)10(6-17)8-19-5-4-11-9(7-19)2-1-3-12(11)18/h1-3,10H,4-5,7-8,18H2.
What are the key properties of 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 269.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103371716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).