1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

C12H21FN2O — CID 156531733

IUPAC1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1[C@H](C)CN(C(C)C)C[C@@H]1C
InChIInChI=1S/C12H21FN2O/c1-8(2)14-6-9(3)15(10(4)7-14)12(16)11(5)13/h8-10H,5-7H2,1-4H3/t9-,10+
InChIKeyNLTVZAULLDCOIT-AOOOYVTPSA-N
MW228.31 g/mol
LogP1.80
Rot. Bonds2

About 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 156531733) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID156531733
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1[C@H](C)CN(C(C)C)C[C@@H]1C
InChIInChI=1S/C12H21FN2O/c1-8(2)14-6-9(3)15(10(4)7-14)12(16)11(5)13/h8-10H,5-7H2,1-4H3/t9-,10+
InChIKeyNLTVZAULLDCOIT-AOOOYVTPSA-N
XLogP1.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.80
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 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 156531733) is 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1[C@H](C)CN(C(C)C)C[C@@H]1C.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is NLTVZAULLDCOIT-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-8(2)14-6-9(3)15(10(4)7-14)12(16)11(5)13/h8-10H,5-7H2,1-4H3/t9-,10+.
What are the key properties of 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 228.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethyl-4-propan-2-ylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156531733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).