3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline

C30H21Cl2F3N2 — CID 66913905

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cc(Cl)ccc4Cl)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C30H21Cl2F3N2/c31-23-12-13-27(32)21(15-23)17-36-24-9-4-8-20(16-24)28-22(14-19-6-2-1-3-7-19)18-37-29-25(28)10-5-11-26(29)30(33,34)35/h1-13,15-16,18,36H,14,17H2
InChIKeyVNGYEOZCSOSHIE-UHFFFAOYSA-N
MW537.41 g/mol
LogP9.43
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline (PubChem CID 66913905) has the molecular formula C30H21Cl2F3N2 and a molecular weight of 537.41 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline
PubChem CID66913905
Molecular FormulaC30H21Cl2F3N2
Molecular Weight537.41 g/mol
Exact Mass536.10
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cc(Cl)ccc4Cl)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C30H21Cl2F3N2/c31-23-12-13-27(32)21(15-23)17-36-24-9-4-8-20(16-24)28-22(14-19-6-2-1-3-7-19)18-37-29-25(28)10-5-11-26(29)30(33,34)35/h1-13,15-16,18,36H,14,17H2
InChIKeyVNGYEOZCSOSHIE-UHFFFAOYSA-N
XLogP9.43
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline (CID 66913905) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline is FC(F)(F)c1cccc2c(-c3cccc(NCc4cc(Cl)ccc4Cl)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline?
The InChIKey is VNGYEOZCSOSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Cl2F3N2/c31-23-12-13-27(32)21(15-23)17-36-24-9-4-8-20(16-24)28-22(14-19-6-2-1-3-7-19)18-37-29-25(28)10-5-11-26(29)30(33,34)35/h1-13,15-16,18,36H,14,17H2.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline has a molecular weight of 537.41 g/mol, XLogP of 9.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,5-dichlorophenyl)methyl]aniline is sourced from PubChem (CID 66913905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).