N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide

C13H23FN2O — CID 143883697

IUPACN'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide
SMILESCC/C=C(C)/C(F)=C(\N=C(/C)N(C)C)OCC
InChIInChI=1S/C13H23FN2O/c1-7-9-10(3)12(14)13(17-8-2)15-11(4)16(5)6/h9H,7-8H2,1-6H3/b10-9+,13-12-,15-11+
InChIKeyWPLQPPHQHDDOST-IDHCKHCCSA-N
MW242.34 g/mol
LogP3.50
Rot. Bonds5

About N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide

N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide (PubChem CID 143883697) has the molecular formula C13H23FN2O and a molecular weight of 242.34 g/mol. Its IUPAC name is N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide.

Molecular Properties

Compound NameN'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide
PubChem CID143883697
Molecular FormulaC13H23FN2O
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC NameN'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide
SMILESCC/C=C(C)/C(F)=C(\N=C(/C)N(C)C)OCC
InChIInChI=1S/C13H23FN2O/c1-7-9-10(3)12(14)13(17-8-2)15-11(4)16(5)6/h9H,7-8H2,1-6H3/b10-9+,13-12-,15-11+
InChIKeyWPLQPPHQHDDOST-IDHCKHCCSA-N
XLogP3.50
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-3-fluoro-4-methyl-2-nitrosohepta-2,4-diene
CID 88587086
(Z)-1-ethoxy-1-fluorobut-1-ene
CID 173135435
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
(Z)-N,N,2-trimethylpent-2-enamide
CID 23256688
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
(3Z,5Z)-3-chloro-4-fluoro-5-methylocta-1,3,5-triene
CID 134389909
ethyl 2,3-difluorobut-2-enoate
CID 73190120
N'-[(E)-pent-2-en-2-yl]ethanimidamide
CID 123500479
dimethylamino 2-methylpent-2-enoate;ethyl prop-2-enoate
CID 173160381
N,N-dimethylethanamine;2-methylpent-2-enamide
CID 172721563
(E)-N-(diaminomethylidene)-2-methylpent-2-enamide
CID 90783206

Frequently Asked Questions

What is the IUPAC name of N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide?
The IUPAC name of N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide (CID 143883697) is N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide.
What is the SMILES notation for N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide?
The canonical SMILES for N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide is CC/C=C(C)/C(F)=C(\N=C(/C)N(C)C)OCC.
What is the InChIKey of N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide?
The InChIKey is WPLQPPHQHDDOST-IDHCKHCCSA-N. The full InChI is InChI=1S/C13H23FN2O/c1-7-9-10(3)12(14)13(17-8-2)15-11(4)16(5)6/h9H,7-8H2,1-6H3/b10-9+,13-12-,15-11+.
What are the key properties of N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide?
N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide has a molecular weight of 242.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z,3E)-1-ethoxy-2-fluoro-3-methylhexa-1,3-dienyl]-N,N-dimethylethanimidamide is sourced from PubChem (CID 143883697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).