N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid

C12H26FN3O2 — CID 142831813

IUPACN'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid
SMILESC/C(N)=N\C/C(F)=C\CCC(C)N.CC.O=CO
InChIInChI=1S/C9H18FN3.C2H6.CH2O2/c1-7(11)4-3-5-9(10)6-13-8(2)12;1-2;2-1-3/h5,7H,3-4,6,11H2,1-2H3,(H2,12,13);1-2H3;1H,(H,2,3)/b9-5+;;
InChIKeyXMWKIBKJHKEZLJ-KJDUPKRESA-N
MW263.36 g/mol
LogP2.07
Rot. Bonds5

About N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid

N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid (PubChem CID 142831813) has the molecular formula C12H26FN3O2 and a molecular weight of 263.36 g/mol. Its IUPAC name is N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid.

Molecular Properties

Compound NameN'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid
PubChem CID142831813
Molecular FormulaC12H26FN3O2
Molecular Weight263.36 g/mol
Exact Mass263.20
IUPAC NameN'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid
SMILESC/C(N)=N\C/C(F)=C\CCC(C)N.CC.O=CO
InChIInChI=1S/C9H18FN3.C2H6.CH2O2/c1-7(11)4-3-5-9(10)6-13-8(2)12;1-2;2-1-3/h5,7H,3-4,6,11H2,1-2H3,(H2,12,13);1-2H3;1H,(H,2,3)/b9-5+;;
InChIKeyXMWKIBKJHKEZLJ-KJDUPKRESA-N
XLogP2.07
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-7-(1-aminoethylideneamino)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 91616251
(E)-2-amino-6-fluoro-7-[1-(hydroxyamino)ethylideneamino]hept-5-enoic acid
CID 59888634
(E)-2-amino-7-(1-aminoethylideneamino)-6-methylhept-5-enoic acid
CID 59074907
methyl (2S)-2-amino-7-(1-aminoethylideneamino)-6-fluoro-2-methylhept-5-enoate
CID 91030934
2,6-dimethylhept-5-enal
CID 158364508
methyl (E,2S)-7-(1-aminoethylideneamino)-2-methylhept-5-enoate
CID 59072766
(E)-2-amino-7-(1-aminoethylideneamino)-5,6-dimethylhept-5-enoic acid
CID 59888640
N'-(2-oxopropyl)ethanimidamide
CID 59630572
(Z)-7-amino-6-fluoro-2-methylhept-5-enoic acid
CID 59888649
N'-(2-methylbut-3-enyl)ethanimidamide
CID 123859645
ethyl 2-(1-aminoethylideneamino)acetate
CID 82651381
(Z)-2-amino-7-(1-aminoethylideneamino)-5-fluorohept-4-enoic acid;(2S)-2-(methylamino)butane-1,4-diol
CID 158911714

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid?
The IUPAC name of N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid (CID 142831813) is N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid.
What is the SMILES notation for N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid?
The canonical SMILES for N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid is C/C(N)=N\C/C(F)=C\CCC(C)N.CC.O=CO.
What is the InChIKey of N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid?
The InChIKey is XMWKIBKJHKEZLJ-KJDUPKRESA-N. The full InChI is InChI=1S/C9H18FN3.C2H6.CH2O2/c1-7(11)4-3-5-9(10)6-13-8(2)12;1-2;2-1-3/h5,7H,3-4,6,11H2,1-2H3,(H2,12,13);1-2H3;1H,(H,2,3)/b9-5+;;.
What are the key properties of N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid?
N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid has a molecular weight of 263.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-6-amino-2-fluorohept-2-enyl]ethanimidamide;ethane;formic acid is sourced from PubChem (CID 142831813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).