4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde

C25H19F3N2O — CID 87585136

IUPAC4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCCc2ccccc2)c1
InChIInChI=1S/C25H19F3N2O/c26-25(27,28)22-11-5-10-21-23(19(16-31)15-30-24(21)22)18-8-4-9-20(14-18)29-13-12-17-6-2-1-3-7-17/h1-11,14-16,29H,12-13H2
InChIKeyGTHBZVDNAVSSOK-UHFFFAOYSA-N
MW420.43 g/mol
LogP6.39
Rot. Bonds6

About 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde

4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde (PubChem CID 87585136) has the molecular formula C25H19F3N2O and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
PubChem CID87585136
Molecular FormulaC25H19F3N2O
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
SMILESO=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCCc2ccccc2)c1
InChIInChI=1S/C25H19F3N2O/c26-25(27,28)22-11-5-10-21-23(19(16-31)15-30-24(21)22)18-8-4-9-20(14-18)29-13-12-17-6-2-1-3-7-17/h1-11,14-16,29H,12-13H2
InChIKeyGTHBZVDNAVSSOK-UHFFFAOYSA-N
XLogP6.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
CID 66914153
2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202457
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
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
4-[3-[(piperidin-4-ylmethylamino)methyl]phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 174518846
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391
2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]-4-bromophenol
CID 66913716
4-[3-(quinolin-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 174504655
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The IUPAC name of 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde (CID 87585136) is 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The canonical SMILES for 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde is O=Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCCc2ccccc2)c1.
What is the InChIKey of 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
The InChIKey is GTHBZVDNAVSSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O/c26-25(27,28)22-11-5-10-21-23(19(16-31)15-30-24(21)22)18-8-4-9-20(14-18)29-13-12-17-6-2-1-3-7-17/h1-11,14-16,29H,12-13H2.
What are the key properties of 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde?
4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde has a molecular weight of 420.43 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 87585136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).