(Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one

C13H21F3N2O — CID 167291951

IUPAC(Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCN(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-10(13(14,15)16)9-11(19)17-5-7-18(8-6-17)12(2,3)4/h9H,5-8H2,1-4H3/b10-9-
InChIKeyAODAIJFCASHZLR-KTKRTIGZSA-N
MW278.32 g/mol
LogP2.44
Rot. Bonds1

About (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one

(Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one (PubChem CID 167291951) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one
PubChem CID167291951
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name(Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCN(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-10(13(14,15)16)9-11(19)17-5-7-18(8-6-17)12(2,3)4/h9H,5-8H2,1-4H3/b10-9-
InChIKeyAODAIJFCASHZLR-KTKRTIGZSA-N
XLogP2.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.44
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one?
The IUPAC name of (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one (CID 167291951) is (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one?
The canonical SMILES for (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one is C/C(=C/C(=O)N1CCN(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one?
The InChIKey is AODAIJFCASHZLR-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-10(13(14,15)16)9-11(19)17-5-7-18(8-6-17)12(2,3)4/h9H,5-8H2,1-4H3/b10-9-.
What are the key properties of (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one?
(Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one has a molecular weight of 278.32 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluoro-3-methylbut-2-en-1-one is sourced from PubChem (CID 167291951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).