N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C22H17F3N2S — CID 24969792

IUPACN-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1ccc(CNCc2cc3ccccc3nc2-c2ccsc2)cc1
InChIInChI=1S/C22H17F3N2S/c23-22(24,25)19-7-5-15(6-8-19)12-26-13-18-11-16-3-1-2-4-20(16)27-21(18)17-9-10-28-14-17/h1-11,14,26H,12-13H2
InChIKeyJXRBSXKJWVYGTB-UHFFFAOYSA-N
MW398.45 g/mol
LogP6.27
Rot. Bonds5

About N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 24969792) has the molecular formula C22H17F3N2S and a molecular weight of 398.45 g/mol. Its IUPAC name is N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID24969792
Molecular FormulaC22H17F3N2S
Molecular Weight398.45 g/mol
Exact Mass398.11
IUPAC NameN-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESFC(F)(F)c1ccc(CNCc2cc3ccccc3nc2-c2ccsc2)cc1
InChIInChI=1S/C22H17F3N2S/c23-22(24,25)19-7-5-15(6-8-19)12-26-13-18-11-16-3-1-2-4-20(16)27-21(18)17-9-10-28-14-17/h1-11,14,26H,12-13H2
InChIKeyJXRBSXKJWVYGTB-UHFFFAOYSA-N
XLogP6.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 24969792) is N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is FC(F)(F)c1ccc(CNCc2cc3ccccc3nc2-c2ccsc2)cc1.
What is the InChIKey of N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is JXRBSXKJWVYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2S/c23-22(24,25)19-7-5-15(6-8-19)12-26-13-18-11-16-3-1-2-4-20(16)27-21(18)17-9-10-28-14-17/h1-11,14,26H,12-13H2.
What are the key properties of N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 398.45 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-thiophen-3-ylquinolin-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 24969792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).