N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine

C15H20F3N3 — CID 156543750

IUPACN-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine
SMILESCCCNCC1=CC=C(C2=NCC(C(F)(F)F)=N2)CCC1
InChIInChI=1S/C15H20F3N3/c1-2-8-19-9-11-4-3-5-12(7-6-11)14-20-10-13(21-14)15(16,17)18/h6-7,19H,2-5,8-10H2,1H3
InChIKeyNBRGLNKETSGDKJ-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.44
Rot. Bonds5

About N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine

N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine (PubChem CID 156543750) has the molecular formula C15H20F3N3 and a molecular weight of 299.34 g/mol. Its IUPAC name is N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine
PubChem CID156543750
Molecular FormulaC15H20F3N3
Molecular Weight299.34 g/mol
Exact Mass299.16
IUPAC NameN-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine
SMILESCCCNCC1=CC=C(C2=NCC(C(F)(F)F)=N2)CCC1
InChIInChI=1S/C15H20F3N3/c1-2-8-19-9-11-4-3-5-12(7-6-11)14-20-10-13(21-14)15(16,17)18/h6-7,19H,2-5,8-10H2,1H3
InChIKeyNBRGLNKETSGDKJ-UHFFFAOYSA-N
XLogP3.44
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine (CID 156543750) is N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine is CCCNCC1=CC=C(C2=NCC(C(F)(F)F)=N2)CCC1.
What is the InChIKey of N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine?
The InChIKey is NBRGLNKETSGDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3/c1-2-8-19-9-11-4-3-5-12(7-6-11)14-20-10-13(21-14)15(16,17)18/h6-7,19H,2-5,8-10H2,1H3.
What are the key properties of N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine?
N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine has a molecular weight of 299.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]cyclohepta-1,3-dien-1-yl]methyl]propan-1-amine is sourced from PubChem (CID 156543750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).