(Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one

C12H18FN3O — CID 122663551

IUPAC(Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one
SMILES[H]/N=C(/C=C(/CC)N(C)/N=C/CC(=C)F)C(C)=O
InChIInChI=1S/C12H18FN3O/c1-5-11(8-12(14)10(3)17)16(4)15-7-6-9(2)13/h7-8,14H,2,5-6H2,1,3-4H3/b11-8-,14-12-,15-7+
InChIKeyHXLOFJUUXXXUBG-FOWRGJKQSA-N
MW239.29 g/mol
LogP2.68
Rot. Bonds7

About (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one

(Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one (PubChem CID 122663551) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one.

Molecular Properties

Compound Name(Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one
PubChem CID122663551
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name(Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one
SMILES[H]/N=C(/C=C(/CC)N(C)/N=C/CC(=C)F)C(C)=O
InChIInChI=1S/C12H18FN3O/c1-5-11(8-12(14)10(3)17)16(4)15-7-6-9(2)13/h7-8,14H,2,5-6H2,1,3-4H3/b11-8-,14-12-,15-7+
InChIKeyHXLOFJUUXXXUBG-FOWRGJKQSA-N
XLogP2.68
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-methylidene-1-[(Z)-propylideneamino]guanidine
CID 90839193
carbonic acid;1-methyl-1-(pentylideneamino)guanidine
CID 129017295
N-[(1Z,4E)-5-(ethylaminooxy)-3-imino-2-methyl-1-(methylideneamino)hexa-1,4-dienyl]-N-methylpyrimidin-5-amine
CID 90453423
hex-1-ene-3,4-diimine
CID 123827973
N-methyl-N-(propylideneamino)hexa-1,3,5-trien-2-amine
CID 123468656
2-imino-4-methylpent-3-enoic acid
CID 143316665
3-fluorobut-3-en-2-one
CID 158766969
N-methyl-N-(4-propanoylphenyl)ethanimidamide
CID 165395416
3-imino-2-(2-methylprop-2-enylideneamino)hept-1-en-4-one
CID 123552704
2-(1-bromoethylimino)-3-imino-5-methylhept-4-enoic acid
CID 90753191
butane;(E)-5-(dipropylamino)-3,6-diiminohex-4-en-2-one;4-(4-methylcyclohexyl)-2,3-dihydro-1,4-benzoxazine;propan-2-one
CID 171811517
N,N-dimethylformamide;propanimidamide;hydrochloride
CID 160949006

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one?
The IUPAC name of (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one (CID 122663551) is (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one.
What is the SMILES notation for (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one?
The canonical SMILES for (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one is [H]/N=C(/C=C(/CC)N(C)/N=C/CC(=C)F)C(C)=O.
What is the InChIKey of (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one?
The InChIKey is HXLOFJUUXXXUBG-FOWRGJKQSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-5-11(8-12(14)10(3)17)16(4)15-7-6-9(2)13/h7-8,14H,2,5-6H2,1,3-4H3/b11-8-,14-12-,15-7+.
What are the key properties of (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one?
(Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one has a molecular weight of 239.29 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[[(E)-3-fluorobut-3-enylideneamino]-methylamino]-3-iminohept-4-en-2-one is sourced from PubChem (CID 122663551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).