3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine

C9H14F3N3 — CID 43651223

IUPAC3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCC(C)CC(N)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H14F3N3/c1-5(2)3-6(13)8-14-4-7(15-8)9(10,11)12/h4-6H,3,13H2,1-2H3,(H,14,15)
InChIKeyOXAKBYLNRCLFQH-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.47
Rot. Bonds3

About 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine

3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine (PubChem CID 43651223) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine
PubChem CID43651223
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCC(C)CC(N)c1ncc(C(F)(F)F)[nH]1
InChIInChI=1S/C9H14F3N3/c1-5(2)3-6(13)8-14-4-7(15-8)9(10,11)12/h4-6H,3,13H2,1-2H3,(H,14,15)
InChIKeyOXAKBYLNRCLFQH-UHFFFAOYSA-N
XLogP2.47
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine (CID 43651223) is 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine is CC(C)CC(N)c1ncc(C(F)(F)F)[nH]1.
What is the InChIKey of 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is OXAKBYLNRCLFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-5(2)3-6(13)8-14-4-7(15-8)9(10,11)12/h4-6H,3,13H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine?
3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 221.23 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-(trifluoromethyl)-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 43651223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).