(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde

C11H21F3N2O — CID 157334875

IUPAC(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)N1C[C@@H](C)N[C@@H](C)C1.O=CC(F)(F)F
InChIInChI=1S/C9H20N2.C2HF3O/c1-7(2)11-5-8(3)10-9(4)6-11;3-2(4,5)1-6/h7-10H,5-6H2,1-4H3;1H/t8-,9+;
InChIKeyBFSMCEYCKOSDJR-UFIFRZAQSA-N
MW254.30 g/mol
LogP1.82
Rot. Bonds1

About (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde

(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde (PubChem CID 157334875) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
PubChem CID157334875
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
SMILESCC(C)N1C[C@@H](C)N[C@@H](C)C1.O=CC(F)(F)F
InChIInChI=1S/C9H20N2.C2HF3O/c1-7(2)11-5-8(3)10-9(4)6-11;3-2(4,5)1-6/h7-10H,5-6H2,1-4H3;1H/t8-,9+;
InChIKeyBFSMCEYCKOSDJR-UFIFRZAQSA-N
XLogP1.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde (CID 157334875) is (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde is CC(C)N1C[C@@H](C)N[C@@H](C)C1.O=CC(F)(F)F.
What is the InChIKey of (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
The InChIKey is BFSMCEYCKOSDJR-UFIFRZAQSA-N. The full InChI is InChI=1S/C9H20N2.C2HF3O/c1-7(2)11-5-8(3)10-9(4)6-11;3-2(4,5)1-6/h7-10H,5-6H2,1-4H3;1H/t8-,9+;.
What are the key properties of (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde?
(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde has a molecular weight of 254.30 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157334875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).