2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol

C30H22BrF3N2O — CID 66913716

IUPAC2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H22BrF3N2O/c31-23-12-13-27(37)21(15-23)17-35-24-9-4-8-20(16-24)28-22(14-19-6-2-1-3-7-19)18-36-29-25(28)10-5-11-26(29)30(32,33)34/h1-13,15-16,18,35,37H,14,17H2
InChIKeyKSQUKTCIWJLOGQ-UHFFFAOYSA-N
MW563.42 g/mol
LogP8.59
Rot. Bonds6

About 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol

2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol (PubChem CID 66913716) has the molecular formula C30H22BrF3N2O and a molecular weight of 563.42 g/mol. Its IUPAC name is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol
PubChem CID66913716
Molecular FormulaC30H22BrF3N2O
Molecular Weight563.42 g/mol
Exact Mass562.09
IUPAC Name2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1
InChIInChI=1S/C30H22BrF3N2O/c31-23-12-13-27(37)21(15-23)17-35-24-9-4-8-20(16-24)28-22(14-19-6-2-1-3-7-19)18-36-29-25(28)10-5-11-26(29)30(32,33)34/h1-13,15-16,18,35,37H,14,17H2
InChIKeyKSQUKTCIWJLOGQ-UHFFFAOYSA-N
XLogP8.59
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.42
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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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-[(6-chloro-3-pyridinyl)methyl]aniline
CID 86598764
3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
CID 66914153
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(2-fluoro-5-methoxyphenyl)methyl]aniline
CID 66914569
[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate
CID 91507645
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline
CID 66914151
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 24936142
N-benzyl-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylaniline
CID 141120011
4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 87585136
2-[[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]methyl]phenol
CID 174504808
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226692
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol?
The IUPAC name of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol (CID 66913716) is 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol.
What is the SMILES notation for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol?
The canonical SMILES for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol is Oc1ccc(Br)cc1CNc1cccc(-c2c(Cc3ccccc3)cnc3c(C(F)(F)F)cccc23)c1.
What is the InChIKey of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol?
The InChIKey is KSQUKTCIWJLOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrF3N2O/c31-23-12-13-27(37)21(15-23)17-35-24-9-4-8-20(16-24)28-22(14-19-6-2-1-3-7-19)18-36-29-25(28)10-5-11-26(29)30(32,33)34/h1-13,15-16,18,35,37H,14,17H2.
What are the key properties of 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol?
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol has a molecular weight of 563.42 g/mol, XLogP of 8.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol is sourced from PubChem (CID 66913716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).