(E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine

C13H19F2N3 — CID 135162563

IUPAC(E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine
SMILESC/C=c1\c(=C(\F)N/C=C(\C)F)nc(C)n1C(C)C
InChIInChI=1S/C13H19F2N3/c1-6-11-12(13(15)16-7-9(4)14)17-10(5)18(11)8(2)3/h6-8,16H,1-5H3/b9-7+,11-6+,13-12+
InChIKeyDKNXKUNKPIXECE-IPKFJIMOSA-N
MW255.31 g/mol
LogP2.03
Rot. Bonds3

About (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine

(E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine (PubChem CID 135162563) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine
PubChem CID135162563
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine
SMILESC/C=c1\c(=C(\F)N/C=C(\C)F)nc(C)n1C(C)C
InChIInChI=1S/C13H19F2N3/c1-6-11-12(13(15)16-7-9(4)14)17-10(5)18(11)8(2)3/h6-8,16H,1-5H3/b9-7+,11-6+,13-12+
InChIKeyDKNXKUNKPIXECE-IPKFJIMOSA-N
XLogP2.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine?
The IUPAC name of (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine (CID 135162563) is (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine.
What is the SMILES notation for (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine?
The canonical SMILES for (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine is C/C=c1\c(=C(\F)N/C=C(\C)F)nc(C)n1C(C)C.
What is the InChIKey of (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine?
The InChIKey is DKNXKUNKPIXECE-IPKFJIMOSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-6-11-12(13(15)16-7-9(4)14)17-10(5)18(11)8(2)3/h6-8,16H,1-5H3/b9-7+,11-6+,13-12+.
What are the key properties of (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine?
(E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine has a molecular weight of 255.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(Z)-[(5E)-5-ethylidene-2-methyl-1-propan-2-ylimidazol-4-ylidene]-fluoromethyl]-2-fluoroprop-1-en-1-amine is sourced from PubChem (CID 135162563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).