N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine

C15H18F3N3 — CID 123508619

IUPACN-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine
SMILESCNC(C)C1=CC(C(F)(F)F)=CC(n2cnc(C)c2)=CC1
InChIInChI=1S/C15H18F3N3/c1-10-8-21(9-20-10)14-5-4-12(11(2)19-3)6-13(7-14)15(16,17)18/h5-9,11,19H,4H2,1-3H3
InChIKeyNEGDQCCZTUTXNO-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.46
Rot. Bonds3

About N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine

N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine (PubChem CID 123508619) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine
PubChem CID123508619
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC NameN-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine
SMILESCNC(C)C1=CC(C(F)(F)F)=CC(n2cnc(C)c2)=CC1
InChIInChI=1S/C15H18F3N3/c1-10-8-21(9-20-10)14-5-4-12(11(2)19-3)6-13(7-14)15(16,17)18/h5-9,11,19H,4H2,1-3H3
InChIKeyNEGDQCCZTUTXNO-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine?
The IUPAC name of N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine (CID 123508619) is N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine.
What is the SMILES notation for N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine?
The canonical SMILES for N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine is CNC(C)C1=CC(C(F)(F)F)=CC(n2cnc(C)c2)=CC1.
What is the InChIKey of N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine?
The InChIKey is NEGDQCCZTUTXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-10-8-21(9-20-10)14-5-4-12(11(2)19-3)6-13(7-14)15(16,17)18/h5-9,11,19H,4H2,1-3H3.
What are the key properties of N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine?
N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine has a molecular weight of 297.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]ethanamine is sourced from PubChem (CID 123508619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).