4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile

C12H18F3N3 — CID 150387319

IUPAC4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C)(C=CC#N)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3/c1-11(2,4-3-5-16)18-8-6-17(7-9-18)10-12(13,14)15/h3-4H,6-10H2,1-2H3
InChIKeyHAYQSLQQRZWRPR-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.02
Rot. Bonds3

About 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile

4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 150387319) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile
PubChem CID150387319
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C)(C=CC#N)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3/c1-11(2,4-3-5-16)18-8-6-17(7-9-18)10-12(13,14)15/h3-4H,6-10H2,1-2H3
InChIKeyHAYQSLQQRZWRPR-UHFFFAOYSA-N
XLogP2.02
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile (CID 150387319) is 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile is CC(C)(C=CC#N)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is HAYQSLQQRZWRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-11(2,4-3-5-16)18-8-6-17(7-9-18)10-12(13,14)15/h3-4H,6-10H2,1-2H3.
What are the key properties of 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile?
4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 261.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 150387319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).