(Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one

C7H10F2N2O — CID 89416443

IUPAC(Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one
SMILES[H]/N=C/C(F)[C@@H](N)/C=C\C(=O)CF
InChIInChI=1S/C7H10F2N2O/c8-3-5(12)1-2-7(11)6(9)4-10/h1-2,4,6-7,10H,3,11H2/b2-1-,10-4+/t6?,7-/m0/s1
InChIKeyDUUADQGMPFCIIX-JTCIEBBTSA-N
MW176.17 g/mol
LogP0.40
Rot. Bonds5

About (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one

(Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one (PubChem CID 89416443) has the molecular formula C7H10F2N2O and a molecular weight of 176.17 g/mol. Its IUPAC name is (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one.

Molecular Properties

Compound Name(Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one
PubChem CID89416443
Molecular FormulaC7H10F2N2O
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one
SMILES[H]/N=C/C(F)[C@@H](N)/C=C\C(=O)CF
InChIInChI=1S/C7H10F2N2O/c8-3-5(12)1-2-7(11)6(9)4-10/h1-2,4,6-7,10H,3,11H2/b2-1-,10-4+/t6?,7-/m0/s1
InChIKeyDUUADQGMPFCIIX-JTCIEBBTSA-N
XLogP0.40
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-iminopropanamide
CID 123604570
(E)-1-fluorohept-3-en-2-one
CID 71502223
3-methanimidoylpentane-1,5-diol
CID 91152734
ethyl 2-methanimidoylbutanoate
CID 90815324
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
(2R,3S,4R)-4-fluoro-5-imino-3-iodopentane-1,2-diol
CID 129300060
3-amino-2,4-diiminobutanoic acid
CID 22352981
2-(hydroxymethyl)-3-iminopropanamide
CID 123742041
7-fluoro-2-hydroxy-6-oxohepta-2,4-dienoic acid
CID 71436392
(2S)-4-bromo-2-fluorobutan-1-imine
CID 144573245
(2R)-2-amino-3-iminopropane-1-thiol
CID 90753245
(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
CID 170261019

Frequently Asked Questions

What is the IUPAC name of (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one?
The IUPAC name of (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one (CID 89416443) is (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one.
What is the SMILES notation for (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one?
The canonical SMILES for (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one is [H]/N=C/C(F)[C@@H](N)/C=C\C(=O)CF.
What is the InChIKey of (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one?
The InChIKey is DUUADQGMPFCIIX-JTCIEBBTSA-N. The full InChI is InChI=1S/C7H10F2N2O/c8-3-5(12)1-2-7(11)6(9)4-10/h1-2,4,6-7,10H,3,11H2/b2-1-,10-4+/t6?,7-/m0/s1.
What are the key properties of (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one?
(Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one has a molecular weight of 176.17 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-5-amino-1,6-difluoro-7-iminohept-3-en-2-one is sourced from PubChem (CID 89416443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).