2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde

C30H20F3N3O3 — CID 87202457

IUPAC2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H20F3N3O3/c31-30(32,33)27-13-5-12-25-28(26(17-35-29(25)27)24-11-2-1-7-21(24)18-37)20-8-4-9-22(15-20)34-16-19-6-3-10-23(14-19)36(38)39/h1-15,17-18,34H,16H2
InChIKeySFWBTGJCTCXCLM-UHFFFAOYSA-N
MW527.50 g/mol
LogP7.92
Rot. Bonds7

About 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde

2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (PubChem CID 87202457) has the molecular formula C30H20F3N3O3 and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
PubChem CID87202457
Molecular FormulaC30H20F3N3O3
Molecular Weight527.50 g/mol
Exact Mass527.15
IUPAC Name2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C30H20F3N3O3/c31-30(32,33)27-13-5-12-25-28(26(17-35-29(25)27)24-11-2-1-7-21(24)18-37)20-8-4-9-22(15-20)34-16-19-6-3-10-23(14-19)36(38)39/h1-15,17-18,34H,16H2
InChIKeySFWBTGJCTCXCLM-UHFFFAOYSA-N
XLogP7.92
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitrophenyl)methyl]-3-[8-(trifluoromethyl)quinolin-4-yl]aniline
CID 174518806
2-[4-(3-hydroxyphenyl)-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202387
4-[3-(2-phenylethylamino)phenyl]-8-(trifluoromethyl)quinoline-3-carbaldehyde
CID 87585136
3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]aniline
CID 66914151
N-(1H-indol-5-ylmethyl)-3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]aniline
CID 66914317
2-[4-[3-[(2-fluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
CID 87202481
3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
CID 66913911
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The IUPAC name of 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (CID 87202457) is 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The canonical SMILES for 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is O=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The InChIKey is SFWBTGJCTCXCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N3O3/c31-30(32,33)27-13-5-12-25-28(26(17-35-29(25)27)24-11-2-1-7-21(24)18-37)20-8-4-9-22(15-20)34-16-19-6-3-10-23(14-19)36(38)39/h1-15,17-18,34H,16H2.
What are the key properties of 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde has a molecular weight of 527.50 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3-nitrophenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is sourced from PubChem (CID 87202457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).