1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine

C13H18FN3 — CID 143030218

IUPAC1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
SMILESC=C(C)/C(F)=C\C(=C)n1ccnc1CN(C)C
InChIInChI=1S/C13H18FN3/c1-10(2)12(14)8-11(3)17-7-6-15-13(17)9-16(4)5/h6-8H,1,3,9H2,2,4-5H3/b12-8+
InChIKeyHPFCMLXTJGSNGC-XYOKQWHBSA-N
MW235.31 g/mol
LogP2.84
Rot. Bonds5

About 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine

1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine (PubChem CID 143030218) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
PubChem CID143030218
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
SMILESC=C(C)/C(F)=C\C(=C)n1ccnc1CN(C)C
InChIInChI=1S/C13H18FN3/c1-10(2)12(14)8-11(3)17-7-6-15-13(17)9-16(4)5/h6-8H,1,3,9H2,2,4-5H3/b12-8+
InChIKeyHPFCMLXTJGSNGC-XYOKQWHBSA-N
XLogP2.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Subsituted 1H-imidazole, 10
CID 20148469
1-Subsituted 1H-imidazole, 14
CID 25116047
N-(dimethylallyl)imidazole
CID 57339814
1-Subsituted 1H-imidazole, 12
CID 57339815
4-imidazol-1-yl-1-methyl-3,6-dihydro-2H-pyridine
CID 10678575
1-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]imidazol-3-ium
CID 49767911
1-methyl-2-[(1E,5Z)-octa-1,5-dienyl]imidazole
CID 10954357
N-geranylimidazol
CID 13309275
1-Ethyl-3-methylimidazolium 2-cyanopyrrolide
CID 134716186
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
Iridium;1-methyl-2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]imidazole
CID 58202901

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine (CID 143030218) is 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine is C=C(C)/C(F)=C\C(=C)n1ccnc1CN(C)C.
What is the InChIKey of 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine?
The InChIKey is HPFCMLXTJGSNGC-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H18FN3/c1-10(2)12(14)8-11(3)17-7-6-15-13(17)9-16(4)5/h6-8H,1,3,9H2,2,4-5H3/b12-8+.
What are the key properties of 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine?
1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine has a molecular weight of 235.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 143030218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).