(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane

C19H31F3N2 — CID 176970794

About (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane

(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane (PubChem CID 176970794) has the molecular formula C19H31F3N2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane.

Molecular Properties

• Compound Name: (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane
• PubChem CID: 176970794
• Molecular Formula: C19H31F3N2
• Molecular Weight: 344.47 g/mol
• Exact Mass: 344.24
• IUPAC Name: (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane
• SMILES: C/C=C(C)\N=C1C(=C\CCC)\C=C(C(C)(C)C(F)(F)F)N\1C.CC
• InChI: InChI=1S/C17H25F3N2.C2H6/c1-7-9-10-13-11-14(16(4,5)17(18,19)20)22(6)15(13)21-12(3)8-2;1-2/h8,10-11H,7,9H2,1-6H3;1-2H3/b12-8-,13-10+,21-15-
• InChIKey: ZGZWFJODGIPMAN-LAMDWKEJSA-N
• XLogP: 6.48
• TPSA: 15.60 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.47
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane?

The IUPAC name of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane (CID 176970794) is (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane.

What is the SMILES notation for (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane?

The canonical SMILES for (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane is C/C=C(C)\N=C1C(=C\CCC)\C=C(C(C)(C)C(F)(F)F)N\1C.CC.

What is the InChIKey of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane?

The InChIKey is ZGZWFJODGIPMAN-LAMDWKEJSA-N. The full InChI is InChI=1S/C17H25F3N2.C2H6/c1-7-9-10-13-11-14(16(4,5)17(18,19)20)22(6)15(13)21-12(3)8-2;1-2/h8,10-11H,7,9H2,1-6H3;1-2H3/b12-8-,13-10+,21-15-;.

What are the key properties of (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane?

(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane has a molecular weight of 344.47 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane is sourced from PubChem (CID 176970794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).