1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine

C10H13F7N2 — CID 163653700

IUPAC1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine
SMILESC=C(C(F)(F)F)C(C)(F)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C10H13F7N2/c1-7(9(12,13)14)8(2,11)18-3-5-19(6-4-18)10(15,16)17/h1,3-6H2,2H3
InChIKeyIOJYIJRPTDSDIL-UHFFFAOYSA-N
MW294.21 g/mol
LogP2.93
Rot. Bonds2

About 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine

1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine (PubChem CID 163653700) has the molecular formula C10H13F7N2 and a molecular weight of 294.21 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine
PubChem CID163653700
Molecular FormulaC10H13F7N2
Molecular Weight294.21 g/mol
Exact Mass294.10
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine
SMILESC=C(C(F)(F)F)C(C)(F)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C10H13F7N2/c1-7(9(12,13)14)8(2,11)18-3-5-19(6-4-18)10(15,16)17/h1,3-6H2,2H3
InChIKeyIOJYIJRPTDSDIL-UHFFFAOYSA-N
XLogP2.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine (CID 163653700) is 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine is C=C(C(F)(F)F)C(C)(F)N1CCN(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine?
The InChIKey is IOJYIJRPTDSDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7N2/c1-7(9(12,13)14)8(2,11)18-3-5-19(6-4-18)10(15,16)17/h1,3-6H2,2H3.
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine?
1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine has a molecular weight of 294.21 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethyl)but-3-en-2-yl]-4-(trifluoromethyl)piperazine is sourced from PubChem (CID 163653700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).