(E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine

C14H21F3N4 — CID 6899900

IUPAC(E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCc1cc(/C=N/N2CCN(C)CC2)c(C)n1CC(F)(F)F
InChIInChI=1S/C14H21F3N4/c1-11-8-13(12(2)21(11)10-14(15,16)17)9-18-20-6-4-19(3)5-7-20/h8-9H,4-7,10H2,1-3H3/b18-9+
InChIKeyIADOFPNDLPYCEB-GIJQJNRQSA-N
MW302.34 g/mol
LogP2.25
Rot. Bonds3

About (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine

(E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (PubChem CID 6899900) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
PubChem CID6899900
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name(E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine
SMILESCc1cc(/C=N/N2CCN(C)CC2)c(C)n1CC(F)(F)F
InChIInChI=1S/C14H21F3N4/c1-11-8-13(12(2)21(11)10-14(15,16)17)9-18-20-6-4-19(3)5-7-20/h8-9H,4-7,10H2,1-3H3/b18-9+
InChIKeyIADOFPNDLPYCEB-GIJQJNRQSA-N
XLogP2.25
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The IUPAC name of (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine (CID 6899900) is (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine.
What is the SMILES notation for (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The canonical SMILES for (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is Cc1cc(/C=N/N2CCN(C)CC2)c(C)n1CC(F)(F)F.
What is the InChIKey of (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
The InChIKey is IADOFPNDLPYCEB-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H21F3N4/c1-11-8-13(12(2)21(11)10-14(15,16)17)9-18-20-6-4-19(3)5-7-20/h8-9H,4-7,10H2,1-3H3/b18-9+.
What are the key properties of (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine?
(E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine has a molecular weight of 302.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-N-(4-methylpiperazin-1-yl)methanimine is sourced from PubChem (CID 6899900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).