(1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C13H12F3N3O3 — CID 4565960

IUPAC(1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(N)=O
InChIInChI=1S/C13H12F3N3O3/c1-7(11(17)21)22-10(20)6-19-9-5-3-2-4-8(9)18-12(19)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,21)
InChIKeyRPRGGUAHGMIVQY-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.47
Rot. Bonds4

About (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

(1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 4565960) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID4565960
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(N)=O
InChIInChI=1S/C13H12F3N3O3/c1-7(11(17)21)22-10(20)6-19-9-5-3-2-4-8(9)18-12(19)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,21)
InChIKeyRPRGGUAHGMIVQY-UHFFFAOYSA-N
XLogP1.47
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 4565960) is (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is CC(OC(=O)Cn1c(C(F)(F)F)nc2ccccc21)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is RPRGGUAHGMIVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-7(11(17)21)22-10(20)6-19-9-5-3-2-4-8(9)18-12(19)13(14,15)16/h2-5,7H,6H2,1H3,(H2,17,21).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
(1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 315.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 4565960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).