1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

C13H24F3N3O2 — CID 95349351

IUPAC1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCC[C@H](O)CN1CCN(C(=O)CCNCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-2-11(20)9-18-5-7-19(8-6-18)12(21)3-4-17-10-13(14,15)16/h11,17,20H,2-10H2,1H3/t11-/m0/s1
InChIKeyDTCGZFJCOBJXCC-NSHDSACASA-N
MW311.35 g/mol
LogP0.44
Rot. Bonds7

About 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 95349351) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID95349351
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCC[C@H](O)CN1CCN(C(=O)CCNCC(F)(F)F)CC1
InChIInChI=1S/C13H24F3N3O2/c1-2-11(20)9-18-5-7-19(8-6-18)12(21)3-4-17-10-13(14,15)16/h11,17,20H,2-10H2,1H3/t11-/m0/s1
InChIKeyDTCGZFJCOBJXCC-NSHDSACASA-N
XLogP0.44
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 95349351) is 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is CC[C@H](O)CN1CCN(C(=O)CCNCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is DTCGZFJCOBJXCC-NSHDSACASA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-2-11(20)9-18-5-7-19(8-6-18)12(21)3-4-17-10-13(14,15)16/h11,17,20H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 311.35 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 95349351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).