N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide

C10H18FN3 — CID 90453933

IUPACN'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide
SMILESC/C=C\C(/N=C/N)/C(C)=C/NCCF
InChIInChI=1S/C10H18FN3/c1-3-4-10(14-8-12)9(2)7-13-6-5-11/h3-4,7-8,10,13H,5-6H2,1-2H3,(H2,12,14)/b4-3-,9-7+
InChIKeyPGPOYFDXMDTPPV-GAWLIRPZSA-N
MW199.27 g/mol
LogP1.38
Rot. Bonds6

About N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide

N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide (PubChem CID 90453933) has the molecular formula C10H18FN3 and a molecular weight of 199.27 g/mol. Its IUPAC name is N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide
PubChem CID90453933
Molecular FormulaC10H18FN3
Molecular Weight199.27 g/mol
Exact Mass199.15
IUPAC NameN'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide
SMILESC/C=C\C(/N=C/N)/C(C)=C/NCCF
InChIInChI=1S/C10H18FN3/c1-3-4-10(14-8-12)9(2)7-13-6-5-11/h3-4,7-8,10,13H,5-6H2,1-2H3,(H2,12,14)/b4-3-,9-7+
InChIKeyPGPOYFDXMDTPPV-GAWLIRPZSA-N
XLogP1.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide?
The IUPAC name of N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide (CID 90453933) is N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide.
What is the SMILES notation for N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide?
The canonical SMILES for N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide is C/C=C\C(/N=C/N)/C(C)=C/NCCF.
What is the InChIKey of N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide?
The InChIKey is PGPOYFDXMDTPPV-GAWLIRPZSA-N. The full InChI is InChI=1S/C10H18FN3/c1-3-4-10(14-8-12)9(2)7-13-6-5-11/h3-4,7-8,10,13H,5-6H2,1-2H3,(H2,12,14)/b4-3-,9-7+.
What are the key properties of N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide?
N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide has a molecular weight of 199.27 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E,4Z)-1-(2-fluoroethylamino)-2-methylhexa-1,4-dien-3-yl]methanimidamide is sourced from PubChem (CID 90453933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).