2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

C10H17F3N2O2 — CID 62968411

IUPAC2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C10H17F3N2O2/c1-8(9(16)17)6-14-2-4-15(5-3-14)7-10(11,12)13/h8H,2-7H2,1H3,(H,16,17)
InChIKeyNKHCPTROYZNAMO-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.89
Rot. Bonds4

About 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid

2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 62968411) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID62968411
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
SMILESCC(CN1CCN(CC(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C10H17F3N2O2/c1-8(9(16)17)6-14-2-4-15(5-3-14)7-10(11,12)13/h8H,2-7H2,1H3,(H,16,17)
InChIKeyNKHCPTROYZNAMO-UHFFFAOYSA-N
XLogP0.89
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid (CID 62968411) is 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is CC(CN1CCN(CC(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is NKHCPTROYZNAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-8(9(16)17)6-14-2-4-15(5-3-14)7-10(11,12)13/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid?
2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 254.25 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62968411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).