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

C11H19F3N2O2 — CID 80996732

IUPAC3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid
SMILESCC(C)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-8(2)16-5-3-15(4-6-16)7-9(10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyCKDVREVVQWEKNM-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.28
Rot. Bonds4

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

3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid (PubChem CID 80996732) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid
PubChem CID80996732
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid
SMILESCC(C)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2O2/c1-8(2)16-5-3-15(4-6-16)7-9(10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyCKDVREVVQWEKNM-UHFFFAOYSA-N
XLogP1.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid (CID 80996732) is 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid is CC(C)N1CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid?
The InChIKey is CKDVREVVQWEKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-8(2)16-5-3-15(4-6-16)7-9(10(17)18)11(12,13)14/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid has a molecular weight of 268.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-propan-2-ylpiperazin-1-yl)methyl]propanoic acid is sourced from PubChem (CID 80996732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).