2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide

C9H13F3N4O — CID 21224533

IUPAC2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide
SMILESCc1ncn(C(CC(F)(F)F)C(N)=O)c1CN
InChIInChI=1S/C9H13F3N4O/c1-5-7(3-13)16(4-15-5)6(8(14)17)2-9(10,11)12/h4,6H,2-3,13H2,1H3,(H2,14,17)
InChIKeyVJBDOMIQTXPIQZ-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.63
Rot. Bonds4

About 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide

2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide (PubChem CID 21224533) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide
PubChem CID21224533
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide
SMILESCc1ncn(C(CC(F)(F)F)C(N)=O)c1CN
InChIInChI=1S/C9H13F3N4O/c1-5-7(3-13)16(4-15-5)6(8(14)17)2-9(10,11)12/h4,6H,2-3,13H2,1H3,(H2,14,17)
InChIKeyVJBDOMIQTXPIQZ-UHFFFAOYSA-N
XLogP0.63
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide (CID 21224533) is 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide is Cc1ncn(C(CC(F)(F)F)C(N)=O)c1CN.
What is the InChIKey of 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide?
The InChIKey is VJBDOMIQTXPIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-5-7(3-13)16(4-15-5)6(8(14)17)2-9(10,11)12/h4,6H,2-3,13H2,1H3,(H2,14,17).
What are the key properties of 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide?
2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide has a molecular weight of 250.22 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-methylimidazol-1-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 21224533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).