methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate

C9H6ClF3N2O2 — CID 129319192

IUPACmethyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\c1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O2/c1-17-8(16)7(9(11,12)13)15-6-3-2-5(10)4-14-6/h2-4H,1H3/b15-7+
InChIKeyIIZAQNUXPWLTKE-VIZOYTHASA-N
MW266.61 g/mol
LogP2.54
Rot. Bonds2

About methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate

methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate (PubChem CID 129319192) has the molecular formula C9H6ClF3N2O2 and a molecular weight of 266.61 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate
PubChem CID129319192
Molecular FormulaC9H6ClF3N2O2
Molecular Weight266.61 g/mol
Exact Mass266.01
IUPAC Namemethyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)/C(=N\c1ccc(Cl)cn1)C(F)(F)F
InChIInChI=1S/C9H6ClF3N2O2/c1-17-8(16)7(9(11,12)13)15-6-3-2-5(10)4-14-6/h2-4H,1H3/b15-7+
InChIKeyIIZAQNUXPWLTKE-VIZOYTHASA-N
XLogP2.54
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.61
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate (CID 129319192) is methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate is COC(=O)/C(=N\c1ccc(Cl)cn1)C(F)(F)F.
What is the InChIKey of methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate?
The InChIKey is IIZAQNUXPWLTKE-VIZOYTHASA-N. The full InChI is InChI=1S/C9H6ClF3N2O2/c1-17-8(16)7(9(11,12)13)15-6-3-2-5(10)4-14-6/h2-4H,1H3/b15-7+.
What are the key properties of methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate?
methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate has a molecular weight of 266.61 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-pyridinyl)imino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 129319192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).