4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

C8H14F3N3O — CID 164635091

IUPAC4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESC[C@H](N1CCN(C(N)=O)CC1)C(F)(F)F
InChIInChI=1S/C8H14F3N3O/c1-6(8(9,10)11)13-2-4-14(5-3-13)7(12)15/h6H,2-5H2,1H3,(H2,12,15)/t6-/m0/s1
InChIKeyMMIGKBYIWBJINH-LURJTMIESA-N
MW225.21 g/mol
LogP0.63
Rot. Bonds1

About 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide

4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (PubChem CID 164635091) has the molecular formula C8H14F3N3O and a molecular weight of 225.21 g/mol. Its IUPAC name is 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
PubChem CID164635091
Molecular FormulaC8H14F3N3O
Molecular Weight225.21 g/mol
Exact Mass225.11
IUPAC Name4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide
SMILESC[C@H](N1CCN(C(N)=O)CC1)C(F)(F)F
InChIInChI=1S/C8H14F3N3O/c1-6(8(9,10)11)13-2-4-14(5-3-13)7(12)15/h6H,2-5H2,1H3,(H2,12,15)/t6-/m0/s1
InChIKeyMMIGKBYIWBJINH-LURJTMIESA-N
XLogP0.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide (CID 164635091) is 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is C[C@H](N1CCN(C(N)=O)CC1)C(F)(F)F.
What is the InChIKey of 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
The InChIKey is MMIGKBYIWBJINH-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F3N3O/c1-6(8(9,10)11)13-2-4-14(5-3-13)7(12)15/h6H,2-5H2,1H3,(H2,12,15)/t6-/m0/s1.
What are the key properties of 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide?
4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide has a molecular weight of 225.21 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 164635091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).