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

C31H24F4N2O — CID 66914569

IUPAC3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(F)c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C31H24F4N2O/c1-38-25-13-14-28(32)22(17-25)18-36-24-10-5-9-21(16-24)29-23(15-20-7-3-2-4-8-20)19-37-30-26(29)11-6-12-27(30)31(33,34)35/h2-14,16-17,19,36H,15,18H2,1H3
InChIKeyIODIHESVJYLOLR-UHFFFAOYSA-N
MW516.54 g/mol
LogP8.27
Rot. Bonds7

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

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline (PubChem CID 66914569) has the molecular formula C31H24F4N2O and a molecular weight of 516.54 g/mol. Its IUPAC name is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline
PubChem CID66914569
Molecular FormulaC31H24F4N2O
Molecular Weight516.54 g/mol
Exact Mass516.18
IUPAC Name3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(F)c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C31H24F4N2O/c1-38-25-13-14-28(32)22(17-25)18-36-24-10-5-9-21(16-24)29-23(15-20-7-3-2-4-8-20)19-37-30-26(29)11-6-12-27(30)31(33,34)35/h2-14,16-17,19,36H,15,18H2,1H3
InChIKeyIODIHESVJYLOLR-UHFFFAOYSA-N
XLogP8.27
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2,6-dichloro-4-pyridinyl)methyl]aniline
CID 86598800
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline
CID 66914151
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]aniline
CID 86598764
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol
CID 66913716
[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate
CID 91507645
3-benzyl-4-[3-[4-[(2-fluorophenyl)methylsulfonyl]phenoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 25101384
4-(2-fluoro-5-methoxyphenyl)-3-phenyl-8-(trifluoromethyl)quinoline
CID 66913753
3-[(4-methoxyphenoxy)methyl]-4-phenyl-8-(trifluoromethyl)quinoline
CID 66914038
N-benzyl-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylaniline
CID 141120011
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 24936142
4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 87585136
2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-5,6-dihydro-4H-1,3-oxazine
CID 68878996

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline (CID 66914569) is 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline is COc1ccc(F)c(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline?
The InChIKey is IODIHESVJYLOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N2O/c1-38-25-13-14-28(32)22(17-25)18-36-24-10-5-9-21(16-24)29-23(15-20-7-3-2-4-8-20)19-37-30-26(29)11-6-12-27(30)31(33,34)35/h2-14,16-17,19,36H,15,18H2,1H3.
What are the key properties of 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline?
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline has a molecular weight of 516.54 g/mol, XLogP of 8.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 66914569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).