1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline

C26H18F3N — CID 14686876

IUPAC1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline
SMILESCN1C(c2cccc(C(F)(F)F)c2)=C(c2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C26H18F3N/c1-30-22-15-7-11-17-10-6-14-21(23(17)22)24(18-8-3-2-4-9-18)25(30)19-12-5-13-20(16-19)26(27,28)29/h2-16H,1H3
InChIKeyBZFPKBJHISMVIR-UHFFFAOYSA-N
MW401.43 g/mol
LogP7.22
Rot. Bonds2

About 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline

1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline (PubChem CID 14686876) has the molecular formula C26H18F3N and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline.

Molecular Properties

Compound Name1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline
PubChem CID14686876
Molecular FormulaC26H18F3N
Molecular Weight401.43 g/mol
Exact Mass401.14
IUPAC Name1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline
SMILESCN1C(c2cccc(C(F)(F)F)c2)=C(c2ccccc2)c2cccc3cccc1c23
InChIInChI=1S/C26H18F3N/c1-30-22-15-7-11-17-10-6-14-21(23(17)22)24(18-8-3-2-4-9-18)25(30)19-12-5-13-20(16-19)26(27,28)29/h2-16H,1H3
InChIKeyBZFPKBJHISMVIR-UHFFFAOYSA-N
XLogP7.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-naphthylamine
CID 6848
N,N-Diethyl-alpha-naphthylamine
CID 66547
1-Naphthalenamine, N-[(1,1,3,3-tetramethylbutyl)phenyl]-
CID 40123
N,N-Diphenyl-2-naphthylamine
CID 235845
(S)-N,N'-Dimethyl-1,1'-binaphthyldiamine
CID 628556
(3R)-N-[(1R)-1-naphthalen-1-ylethyl]-1-[3-(trifluoromethyl)phenyl]piperidin-3-amine;dihydrochloride
CID 145962096
N,N-dimethyl-4-(2-perylen-3-ylethynyl)aniline
CID 156015854
N,N-Dimethyl-4-(2-(1-naphthalenyl)diazenyl)benzenamine
CID 11832
N,N-dimethylpyren-1-amine
CID 145792
N,N-dimethylfluoranthen-3-amine
CID 10514519
(E)-N,N-Dimethyl-4-(2-(naphthalen-2-yl)vinyl)aniline
CID 11459997
1-(Biphenyl-2-ylmethyl)-4-(3-(trifluoromethyl)phenyl)piperazine
CID 71678345

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline?
The IUPAC name of 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline (CID 14686876) is 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline.
What is the SMILES notation for 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline?
The canonical SMILES for 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline is CN1C(c2cccc(C(F)(F)F)c2)=C(c2ccccc2)c2cccc3cccc1c23.
What is the InChIKey of 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline?
The InChIKey is BZFPKBJHISMVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N/c1-30-22-15-7-11-17-10-6-14-21(23(17)22)24(18-8-3-2-4-9-18)25(30)19-12-5-13-20(16-19)26(27,28)29/h2-16H,1H3.
What are the key properties of 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline?
1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline has a molecular weight of 401.43 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-2-[3-(trifluoromethyl)phenyl]benzo[de]quinoline is sourced from PubChem (CID 14686876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).