2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile

C12H18FN3O — CID 156531732

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(C(C)C)C[C@@H]1CC#N
InChIInChI=1S/C12H18FN3O/c1-9(2)15-6-7-16(12(17)10(3)13)11(8-15)4-5-14/h9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyJBTFEQXCSHFMKA-NSHDSACASA-N
MW239.29 g/mol
LogP1.30
Rot. Bonds3

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile (PubChem CID 156531732) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
PubChem CID156531732
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(C(C)C)C[C@@H]1CC#N
InChIInChI=1S/C12H18FN3O/c1-9(2)15-6-7-16(12(17)10(3)13)11(8-15)4-5-14/h9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1
InChIKeyJBTFEQXCSHFMKA-NSHDSACASA-N
XLogP1.30
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile (CID 156531732) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(C(C)C)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
The InChIKey is JBTFEQXCSHFMKA-NSHDSACASA-N. The full InChI is InChI=1S/C12H18FN3O/c1-9(2)15-6-7-16(12(17)10(3)13)11(8-15)4-5-14/h9,11H,3-4,6-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile has a molecular weight of 239.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156531732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).