N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide

C12H17ClFN3 — CID 123176518

IUPACN-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide
SMILESC=C(C=CC(F)=C(Cl)CC)N/C(C)=N/C=N/C
InChIInChI=1S/C12H17ClFN3/c1-5-11(13)12(14)7-6-9(2)17-10(3)16-8-15-4/h6-8H,2,5H2,1,3-4H3,(H,15,16,17)
InChIKeyDXLLSXCIBPSCNJ-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.55
Rot. Bonds5

About N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide

N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide (PubChem CID 123176518) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide.

Molecular Properties

Compound NameN-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide
PubChem CID123176518
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC NameN-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide
SMILESC=C(C=CC(F)=C(Cl)CC)N/C(C)=N/C=N/C
InChIInChI=1S/C12H17ClFN3/c1-5-11(13)12(14)7-6-9(2)17-10(3)16-8-15-4/h6-8H,2,5H2,1,3-4H3,(H,15,16,17)
InChIKeyDXLLSXCIBPSCNJ-UHFFFAOYSA-N
XLogP3.55
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.55
H-Bond Donors ≤ 51
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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Related Compounds

(E)-N'-(1-amino-2-methylprop-1-enyl)-3-chloro-N-[(2E,4E)-1,5-difluoro-6-methylhepta-2,4,6-trien-3-yl]but-2-enimidamide
CID 143338913
methanamine;N'-methyl-N-[(3Z)-nona-1,3,6,8-tetraen-2-yl]ethanimidamide
CID 143658324
N-[(3Z)-hexa-1,3-dien-2-yl]-N'-methylethanimidamide
CID 156088066
N-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-N'-[[(3E,5E,7E)-6-methylnona-1,3,5,7-tetraen-3-yl]iminomethyl]ethanimidamide
CID 142950039
N'-methyl-N-[(3Z)-nona-1,3,6,8-tetraen-2-yl]ethanimidamide
CID 143658325

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide?
The IUPAC name of N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide (CID 123176518) is N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide.
What is the SMILES notation for N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide?
The canonical SMILES for N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide is C=C(C=CC(F)=C(Cl)CC)N/C(C)=N/C=N/C.
What is the InChIKey of N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide?
The InChIKey is DXLLSXCIBPSCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3/c1-5-11(13)12(14)7-6-9(2)17-10(3)16-8-15-4/h6-8H,2,5H2,1,3-4H3,(H,15,16,17).
What are the key properties of N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide?
N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide has a molecular weight of 257.74 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-fluoroocta-1,3,5-trien-2-yl)-N'-(methyliminomethyl)ethanimidamide is sourced from PubChem (CID 123176518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).