(Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid

C12H18F3N3O2 — CID 176694237

IUPAC(Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid
SMILESN/C(=C\C(C(=O)O)=C(/N)N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)9(16)7-8(11(19)20)10(17)18-5-3-1-2-4-6-18/h7H,1-6,16-17H2,(H,19,20)/b9-7-,10-8-
InChIKeyNUWANKBTLQNDNK-XOHWUJONSA-N
MW293.29 g/mol
LogP1.52
Rot. Bonds3

About (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid

(Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid (PubChem CID 176694237) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid.

Molecular Properties

Compound Name(Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid
PubChem CID176694237
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name(Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid
SMILESN/C(=C\C(C(=O)O)=C(/N)N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C12H18F3N3O2/c13-12(14,15)9(16)7-8(11(19)20)10(17)18-5-3-1-2-4-6-18/h7H,1-6,16-17H2,(H,19,20)/b9-7-,10-8-
InChIKeyNUWANKBTLQNDNK-XOHWUJONSA-N
XLogP1.52
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluoro-1,4-di(piperidin-1-yl)butane-1,4-dione
CID 4999121
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone
CID 59632010
(E)-2-piperidin-1-ylbut-2-enedioic acid
CID 18388368
methyl (E)-4,4,4-trifluoro-3-piperidin-1-ylbut-2-enoate
CID 134848242
oxalic acid;piperidine-1-carboxylic acid
CID 158853542
(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one
CID 155058358
ethane;piperidine-1-carboxamide
CID 176963561
2-oxo-2-piperidin-1-ylacetamide
CID 22394328
tris(2-hydroxy-4-oxo-4-pyrrolidin-1-ylbut-2-enamide);iron
CID 158111622
(2,2,2-trifluoroacetyl) piperidine-1-carboxylate
CID 87291791
1,5-bis(azepan-1-yl)-2,2,3,3,4,4-hexafluoropentane-1,5-dione
CID 5093018
2,2,3,3,4,4,5,5-octafluoro-1,6-di(piperidin-1-yl)hexane-1,6-dione
CID 3095784

Frequently Asked Questions

What is the IUPAC name of (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid?
The IUPAC name of (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid (CID 176694237) is (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid.
What is the SMILES notation for (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid?
The canonical SMILES for (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid is N/C(=C\C(C(=O)O)=C(/N)N1CCCCCC1)C(F)(F)F.
What is the InChIKey of (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid?
The InChIKey is NUWANKBTLQNDNK-XOHWUJONSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c13-12(14,15)9(16)7-8(11(19)20)10(17)18-5-3-1-2-4-6-18/h7H,1-6,16-17H2,(H,19,20)/b9-7-,10-8-.
What are the key properties of (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid?
(Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid has a molecular weight of 293.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2Z)-4-amino-2-[amino(azepan-1-yl)methylidene]-5,5,5-trifluoropent-3-enoic acid is sourced from PubChem (CID 176694237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).