2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine

C28H33F3N4 — CID 163229643

IUPAC2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine
SMILESC1CCCCC1.C=C(N)c1cccc(C(C)C#N)c1.Cc1ccc2nc(C(F)(F)F)cc(N)c2c1
InChIInChI=1S/C11H9F3N2.C11H12N2.C6H12/c1-6-2-3-9-7(4-6)8(15)5-10(16-9)11(12,13)14;1-8(7-12)10-4-3-5-11(6-10)9(2)13;1-2-4-6-5-3-1/h2-5H,1H3,(H2,15,16);3-6,8H,2,13H2,1H3;1-6H2
InChIKeyWCTQKIGGCSPFDL-UHFFFAOYSA-N
MW482.59 g/mol
LogP7.73
Rot. Bonds2

About 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine

2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine (PubChem CID 163229643) has the molecular formula C28H33F3N4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound Name2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine
PubChem CID163229643
Molecular FormulaC28H33F3N4
Molecular Weight482.59 g/mol
Exact Mass482.27
IUPAC Name2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine
SMILESC1CCCCC1.C=C(N)c1cccc(C(C)C#N)c1.Cc1ccc2nc(C(F)(F)F)cc(N)c2c1
InChIInChI=1S/C11H9F3N2.C11H12N2.C6H12/c1-6-2-3-9-7(4-6)8(15)5-10(16-9)11(12,13)14;1-8(7-12)10-4-3-5-11(6-10)9(2)13;1-2-4-6-5-3-1/h2-5H,1H3,(H2,15,16);3-6,8H,2,13H2,1H3;1-6H2
InChIKeyWCTQKIGGCSPFDL-UHFFFAOYSA-N
XLogP7.73
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Proflavine
CID 7099
3,6-Acridinediamine, 2,7-dimethyl-
CID 7081
3-Acridinamine
CID 11385
N-Phenyl-9-acridinamine
CID 18757
Acridine Yellow
CID 8672
2,7,9-Trimethylacridine-3,6-diamine monohydrochloride
CID 72769
3-Fluoro-5-(2-methylquinolin-7-yl)benzonitrile
CID 23661671
4-Quinolinamine, 2-phenyl-
CID 453077
Acridine, 9-amino-2-phenyl-
CID 22231
4-(9-Acridinylamino)aniline
CID 42803
3,9-Acridinediamine
CID 13713
9-(4-Methylanilino)-acridine
CID 51971

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine (CID 163229643) is 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine is C1CCCCC1.C=C(N)c1cccc(C(C)C#N)c1.Cc1ccc2nc(C(F)(F)F)cc(N)c2c1.
What is the InChIKey of 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine?
The InChIKey is WCTQKIGGCSPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2.C11H12N2.C6H12/c1-6-2-3-9-7(4-6)8(15)5-10(16-9)11(12,13)14;1-8(7-12)10-4-3-5-11(6-10)9(2)13;1-2-4-6-5-3-1/h2-5H,1H3,(H2,15,16);3-6,8H,2,13H2,1H3;1-6H2.
What are the key properties of 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine?
2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine has a molecular weight of 482.59 g/mol, XLogP of 7.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethenyl)phenyl]propanenitrile;cyclohexane;6-methyl-2-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 163229643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).