2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

C11H16F4N2O — CID 156531725

IUPAC2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H16F4N2O/c1-7(2)16-4-5-17(10(18)8(3)12)9(6-16)11(13,14)15/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyDPFBIPOUDFESBJ-VIFPVBQESA-N
MW268.25 g/mol
LogP1.95
Rot. Bonds2

About 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 156531725) has the molecular formula C11H16F4N2O and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID156531725
Molecular FormulaC11H16F4N2O
Molecular Weight268.25 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(C)C)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H16F4N2O/c1-7(2)16-4-5-17(10(18)8(3)12)9(6-16)11(13,14)15/h7,9H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyDPFBIPOUDFESBJ-VIFPVBQESA-N
XLogP1.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 156531725) is 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(C(C)C)C[C@H]1C(F)(F)F.
What is the InChIKey of 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DPFBIPOUDFESBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16F4N2O/c1-7(2)16-4-5-17(10(18)8(3)12)9(6-16)11(13,14)15/h7,9H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 268.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156531725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).