2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine

C13H20FN3 — CID 154981699

IUPAC2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine
SMILESC=C(F)/C=C\C(=C/C)C/N=C(\N)NC=C(C)C
InChIInChI=1S/C13H20FN3/c1-5-12(7-6-11(4)14)9-17-13(15)16-8-10(2)3/h5-8H,4,9H2,1-3H3,(H3,15,16,17)/b7-6-,12-5+
InChIKeyXXTFMVDNTZDSSA-BZNMCICSSA-N
MW237.32 g/mol
LogP2.80
Rot. Bonds5

About 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine

2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine (PubChem CID 154981699) has the molecular formula C13H20FN3 and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine.

Molecular Properties

Compound Name2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine
PubChem CID154981699
Molecular FormulaC13H20FN3
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine
SMILESC=C(F)/C=C\C(=C/C)C/N=C(\N)NC=C(C)C
InChIInChI=1S/C13H20FN3/c1-5-12(7-6-11(4)14)9-17-13(15)16-8-10(2)3/h5-8H,4,9H2,1-3H3,(H3,15,16,17)/b7-6-,12-5+
InChIKeyXXTFMVDNTZDSSA-BZNMCICSSA-N
XLogP2.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine?
The IUPAC name of 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine (CID 154981699) is 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine.
What is the SMILES notation for 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine?
The canonical SMILES for 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine is C=C(F)/C=C\C(=C/C)C/N=C(\N)NC=C(C)C.
What is the InChIKey of 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine?
The InChIKey is XXTFMVDNTZDSSA-BZNMCICSSA-N. The full InChI is InChI=1S/C13H20FN3/c1-5-12(7-6-11(4)14)9-17-13(15)16-8-10(2)3/h5-8H,4,9H2,1-3H3,(H3,15,16,17)/b7-6-,12-5+.
What are the key properties of 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine?
2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine has a molecular weight of 237.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-1-(2-methylprop-1-enyl)guanidine is sourced from PubChem (CID 154981699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).