methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate

C11H12F3N3O2 — CID 142419802

IUPACmethyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate
SMILESCOC(=O)/C(N)=C(\CC(F)(F)F)Nc1ccccn1
InChIInChI=1S/C11H12F3N3O2/c1-19-10(18)9(15)7(6-11(12,13)14)17-8-4-2-3-5-16-8/h2-5H,6,15H2,1H3,(H,16,17)/b9-7-
InChIKeyMMIUWYNFQUUFOF-CLFYSBASSA-N
MW275.23 g/mol
LogP1.79
Rot. Bonds4

About methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate

methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate (PubChem CID 142419802) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate
PubChem CID142419802
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Namemethyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate
SMILESCOC(=O)/C(N)=C(\CC(F)(F)F)Nc1ccccn1
InChIInChI=1S/C11H12F3N3O2/c1-19-10(18)9(15)7(6-11(12,13)14)17-8-4-2-3-5-16-8/h2-5H,6,15H2,1H3,(H,16,17)/b9-7-
InChIKeyMMIUWYNFQUUFOF-CLFYSBASSA-N
XLogP1.79
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate?
The IUPAC name of methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate (CID 142419802) is methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate.
What is the SMILES notation for methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate?
The canonical SMILES for methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate is COC(=O)/C(N)=C(\CC(F)(F)F)Nc1ccccn1.
What is the InChIKey of methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate?
The InChIKey is MMIUWYNFQUUFOF-CLFYSBASSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-19-10(18)9(15)7(6-11(12,13)14)17-8-4-2-3-5-16-8/h2-5H,6,15H2,1H3,(H,16,17)/b9-7-.
What are the key properties of methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate?
methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate has a molecular weight of 275.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-amino-5,5,5-trifluoro-3-(pyridin-2-ylamino)pent-2-enoate is sourced from PubChem (CID 142419802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).