2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

C12H21F3N2O2 — CID 80996868

IUPAC2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC(C)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-9(2)17-6-4-16(5-7-17)8-10(11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyQDUKEDOROPNHJS-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.67
Rot. Bonds5

About 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80996868) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID80996868
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCC(C)N1CCN(CC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-9(2)17-6-4-16(5-7-17)8-10(11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyQDUKEDOROPNHJS-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43397216
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CID 55140002
CID 55140002
CID 55141944
CID 55141944
CID 55148618
CID 55148618
CID 55148641
CID 55148641
CID 55215845
CID 55215845
CID 55215847
CID 55215847
CID 55215849
CID 55215849
CID 55215851
CID 55215851

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 80996868) is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is CCC(C)N1CCN(CC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is QDUKEDOROPNHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-9(2)17-6-4-16(5-7-17)8-10(11(18)19)12(13,14)15/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).