[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate

C19H17ClF3N3O2 — CID 158428069

IUPAC[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[C-]#[N+]c1ccc2c(c1)CC([NH3+])CN2Cc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3.C2HF3O2/c1-20-16-5-6-17-13(9-16)8-15(19)11-21(17)10-12-3-2-4-14(18)7-12;3-2(4,5)1(6)7/h2-7,9,15H,8,10-11,19H2;(H,6,7)
InChIKeyMESSDSOORSGSDE-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.36
Rot. Bonds2

About [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate

[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 158428069) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate
PubChem CID158428069
Molecular FormulaC19H17ClF3N3O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[C-]#[N+]c1ccc2c(c1)CC([NH3+])CN2Cc1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3.C2HF3O2/c1-20-16-5-6-17-13(9-16)8-15(19)11-21(17)10-12-3-2-4-14(18)7-12;3-2(4,5)1(6)7/h2-7,9,15H,8,10-11,19H2;(H,6,7)
InChIKeyMESSDSOORSGSDE-UHFFFAOYSA-N
XLogP2.36
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate (CID 158428069) is [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[C-]#[N+]c1ccc2c(c1)CC([NH3+])CN2Cc1cccc(Cl)c1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is MESSDSOORSGSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3.C2HF3O2/c1-20-16-5-6-17-13(9-16)8-15(19)11-21(17)10-12-3-2-4-14(18)7-12;3-2(4,5)1(6)7/h2-7,9,15H,8,10-11,19H2;(H,6,7).
What are the key properties of [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate?
[1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 411.81 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]-6-isocyano-3,4-dihydro-2H-quinolin-3-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158428069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).