1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one

C12H13F3N4O2 — CID 176871427

IUPAC1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one
SMILESCC(=O)C/N=C/C(=C\N)c1cnc(N)cc1OC(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-7(20)4-18-5-8(3-16)9-6-19-11(17)2-10(9)21-12(13,14)15/h2-3,5-6H,4,16H2,1H3,(H2,17,19)/b8-3+,18-5+
InChIKeyCKYZKWRWEYISFG-COENZBDWSA-N
MW302.26 g/mol
LogP1.52
Rot. Bonds5

About 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one

1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one (PubChem CID 176871427) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one.

Molecular Properties

Compound Name1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one
PubChem CID176871427
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one
SMILESCC(=O)C/N=C/C(=C\N)c1cnc(N)cc1OC(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-7(20)4-18-5-8(3-16)9-6-19-11(17)2-10(9)21-12(13,14)15/h2-3,5-6H,4,16H2,1H3,(H2,17,19)/b8-3+,18-5+
InChIKeyCKYZKWRWEYISFG-COENZBDWSA-N
XLogP1.52
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one?
The IUPAC name of 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one (CID 176871427) is 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one.
What is the SMILES notation for 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one?
The canonical SMILES for 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one is CC(=O)C/N=C/C(=C\N)c1cnc(N)cc1OC(F)(F)F.
What is the InChIKey of 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one?
The InChIKey is CKYZKWRWEYISFG-COENZBDWSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-7(20)4-18-5-8(3-16)9-6-19-11(17)2-10(9)21-12(13,14)15/h2-3,5-6H,4,16H2,1H3,(H2,17,19)/b8-3+,18-5+.
What are the key properties of 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one?
1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one has a molecular weight of 302.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-amino-2-[6-amino-4-(trifluoromethoxy)-3-pyridinyl]prop-2-enylidene]amino]propan-2-one is sourced from PubChem (CID 176871427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).