2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H11ClF3N3O2 — CID 79788952

IUPAC2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCn1c(Cl)cnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11ClF3N3O2/c1-8(7(17)18,9(11,12)13)15-4-6-14-3-5(10)16(6)2/h3,15H,4H2,1-2H3,(H,17,18)
InChIKeyQYDZRPAYJRETSW-UHFFFAOYSA-N
MW285.65 g/mol
LogP1.57
Rot. Bonds4

About 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788952) has the molecular formula C9H11ClF3N3O2 and a molecular weight of 285.65 g/mol. Its IUPAC name is 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788952
Molecular FormulaC9H11ClF3N3O2
Molecular Weight285.65 g/mol
Exact Mass285.05
IUPAC Name2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCn1c(Cl)cnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11ClF3N3O2/c1-8(7(17)18,9(11,12)13)15-4-6-14-3-5(10)16(6)2/h3,15H,4H2,1-2H3,(H,17,18)
InChIKeyQYDZRPAYJRETSW-UHFFFAOYSA-N
XLogP1.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788952) is 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is Cn1c(Cl)cnc1CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QYDZRPAYJRETSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O2/c1-8(7(17)18,9(11,12)13)15-4-6-14-3-5(10)16(6)2/h3,15H,4H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 285.65 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).