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

C30H21BrF4N2 — CID 66914367

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline
SMILESFc1ccc(Br)cc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H21BrF4N2/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
InChIKeyCRIJISASNQWMRN-UHFFFAOYSA-N
MW565.41 g/mol
LogP9.03
Rot. Bonds6

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

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline (PubChem CID 66914367) has the molecular formula C30H21BrF4N2 and a molecular weight of 565.41 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline
PubChem CID66914367
Molecular FormulaC30H21BrF4N2
Molecular Weight565.41 g/mol
Exact Mass564.08
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline
SMILESFc1ccc(Br)cc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H21BrF4N2/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
InChIKeyCRIJISASNQWMRN-UHFFFAOYSA-N
XLogP9.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.41
LogP ≤ 59.03
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-[(5-bromo-2-fluorophenyl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline (CID 66914367) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline is Fc1ccc(Br)cc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline?
The InChIKey is CRIJISASNQWMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrF4N2/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-[(5-bromo-2-fluorophenyl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(5-bromo-2-fluorophenyl)methyl]aniline has a molecular weight of 565.41 g/mol, XLogP of 9.03, 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-[(5-bromo-2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 66914367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).