3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid

C10H15F3N4O2 — CID 79790961

IUPAC3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid
SMILESCC(C)n1ncnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-6(2)17-7(14-5-16-17)4-15-9(3,8(18)19)10(11,12)13/h5-6,15H,4H2,1-3H3,(H,18,19)
InChIKeyYVMHDPITNRPFRX-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.35
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid (PubChem CID 79790961) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid
PubChem CID79790961
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid
SMILESCC(C)n1ncnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H15F3N4O2/c1-6(2)17-7(14-5-16-17)4-15-9(3,8(18)19)10(11,12)13/h5-6,15H,4H2,1-3H3,(H,18,19)
InChIKeyYVMHDPITNRPFRX-UHFFFAOYSA-N
XLogP1.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid (CID 79790961) is 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid is CC(C)n1ncnc1CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
The InChIKey is YVMHDPITNRPFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-6(2)17-7(14-5-16-17)4-15-9(3,8(18)19)10(11,12)13/h5-6,15H,4H2,1-3H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid has a molecular weight of 280.25 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 79790961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).