3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline

C28H40F3N3 — CID 169217980

IUPAC3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline
SMILESC1CCCCC1.C=C(N)c1cccc(N(C)C)c1.CF.CF.Cc1ccc2nc(F)ccc2c1
InChIInChI=1S/C10H8FN.C10H14N2.C6H12.2CH3F/c1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8(11)9-5-4-6-10(7-9)12(2)3;1-2-4-6-5-3-1;2*1-2/h2-6H,1H3;4-7H,1,11H2,2-3H3;1-6H2;2*1H3
InChIKeyVBIOSMHWWJSNAB-UHFFFAOYSA-N
MW475.64 g/mol
LogP7.88
Rot. Bonds2

About 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline

3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline (PubChem CID 169217980) has the molecular formula C28H40F3N3 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline.

Molecular Properties

Compound Name3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline
PubChem CID169217980
Molecular FormulaC28H40F3N3
Molecular Weight475.64 g/mol
Exact Mass475.32
IUPAC Name3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline
SMILESC1CCCCC1.C=C(N)c1cccc(N(C)C)c1.CF.CF.Cc1ccc2nc(F)ccc2c1
InChIInChI=1S/C10H8FN.C10H14N2.C6H12.2CH3F/c1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8(11)9-5-4-6-10(7-9)12(2)3;1-2-4-6-5-3-1;2*1-2/h2-6H,1H3;4-7H,1,11H2,2-3H3;1-6H2;2*1H3
InChIKeyVBIOSMHWWJSNAB-UHFFFAOYSA-N
XLogP7.88
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(1-aminoethenyl)-N,N-dimethylaniline
CID 163229020
3-(dimethylamino)-N-(2-fluoro-4-methylphenyl)benzamide
CID 26522946
CID 138691650
CID 138691650
1-(2,3-dimethylquinoxalin-6-yl)ethenamine
CID 142028835
1-[3-(dimethylamino)phenyl]prop-2-en-1-one
CID 19375664
2,2-dicyclohexyl-2-[2-[3-(dimethylamino)phenyl]-6-fluorobenzimidazol-1-yl]acetamide
CID 175290132
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
3-(1-aminoethenyl)-5-fluoro-2-N-methyl-2-N-(3-methylphenyl)pyridine-2,6-diamine
CID 134187432
[3-(dimethylamino)phenyl]-(3,5-dimethylphenyl)methanone
CID 105080904
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
chloromethane;2-fluoro-6,7-dimethylquinoline
CID 145498420
3-(dimethylamino)-N-(2,4-dimethylphenyl)benzamide
CID 2081678

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline?
The IUPAC name of 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline (CID 169217980) is 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline.
What is the SMILES notation for 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline?
The canonical SMILES for 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline is C1CCCCC1.C=C(N)c1cccc(N(C)C)c1.CF.CF.Cc1ccc2nc(F)ccc2c1.
What is the InChIKey of 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline?
The InChIKey is VBIOSMHWWJSNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN.C10H14N2.C6H12.2CH3F/c1-7-2-4-9-8(6-7)3-5-10(11)12-9;1-8(11)9-5-4-6-10(7-9)12(2)3;1-2-4-6-5-3-1;2*1-2/h2-6H,1H3;4-7H,1,11H2,2-3H3;1-6H2;2*1H3.
What are the key properties of 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline?
3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline has a molecular weight of 475.64 g/mol, XLogP of 7.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenyl)-N,N-dimethylaniline;cyclohexane;fluoromethane;2-fluoro-6-methylquinoline is sourced from PubChem (CID 169217980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).