3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline

C30H22BrF3N2 — CID 141119957

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cccc(Br)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C30H22BrF3N2/c31-24-11-4-9-21(16-24)18-35-25-12-5-10-22(17-25)28-23(15-20-7-2-1-3-8-20)19-36-29-26(28)13-6-14-27(29)30(32,33)34/h1-14,16-17,19,35H,15,18H2
InChIKeyFYSCJZSMHLSFAU-UHFFFAOYSA-N
MW547.42 g/mol
LogP8.89
Rot. Bonds6

About 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline (PubChem CID 141119957) has the molecular formula C30H22BrF3N2 and a molecular weight of 547.42 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline
PubChem CID141119957
Molecular FormulaC30H22BrF3N2
Molecular Weight547.42 g/mol
Exact Mass546.09
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline
SMILESFC(F)(F)c1cccc2c(-c3cccc(NCc4cccc(Br)c4)c3)c(Cc3ccccc3)cnc12
InChIInChI=1S/C30H22BrF3N2/c31-24-11-4-9-21(16-24)18-35-25-12-5-10-22(17-25)28-23(15-20-7-2-1-3-8-20)19-36-29-26(28)13-6-14-27(29)30(32,33)34/h1-14,16-17,19,35H,15,18H2
InChIKeyFYSCJZSMHLSFAU-UHFFFAOYSA-N
XLogP8.89
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromobenzyl)-6-quinolinamine
CID 2230000
1H-Indole-7-methanamine, 1-methyl-N-[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenyl]-
CID 45273258
6-bromo-N-(2-phenylethyl)quinolin-4-amine
CID 146403450
N-(quinolin-3-ylmethyl)-3-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 44394917
7-bromo-N-[(2,6-dimethylphenyl)methyl]quinolin-4-amine;hydrochloride
CID 44523613
4-N-[3-(4-bromophenyl)quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 44537288
3-N-(6-bromoquinolin-4-yl)-1-N-methylbenzene-1,3-diamine
CID 168284152
3-(3-Bromophenyl)quinoline
CID 19889421
[(2R,4S)-2-Benzyl-1-(3,5-bis-trifluoromethyl-benzyl)-piperidin-4-yl]-quinolin-4-ylmethyl-amine
CID 44288770
8-(4-Bromophenyl)quinoline
CID 122474029
N-(4-bromophenyl)-6-(trifluoromethyl)quinolin-4-amine
CID 52092878
N-(3-bromophenyl)-6-(trifluoromethyl)quinolin-4-amine
CID 52092880

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline (CID 141119957) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline is FC(F)(F)c1cccc2c(-c3cccc(NCc4cccc(Br)c4)c3)c(Cc3ccccc3)cnc12.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline?
The InChIKey is FYSCJZSMHLSFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrF3N2/c31-24-11-4-9-21(16-24)18-35-25-12-5-10-22(17-25)28-23(15-20-7-2-1-3-8-20)19-36-29-26(28)13-6-14-27(29)30(32,33)34/h1-14,16-17,19,35H,15,18H2.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(3-bromophenyl)methyl]aniline has a molecular weight of 547.42 g/mol, XLogP of 8.89, 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-[(3-bromophenyl)methyl]aniline is sourced from PubChem (CID 141119957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).