ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate

C9H8ClF3N2O — CID 134115801

IUPACethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate
SMILESCCO/C=N/c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H8ClF3N2O/c1-2-16-5-15-8-7(10)3-6(4-14-8)9(11,12)13/h3-5H,2H2,1H3/b15-5+
InChIKeyRPUFCZFVELQBDU-PJQLUOCWSA-N
MW252.62 g/mol
LogP3.45
Rot. Bonds3

About ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate

ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate (PubChem CID 134115801) has the molecular formula C9H8ClF3N2O and a molecular weight of 252.62 g/mol. Its IUPAC name is ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate
PubChem CID134115801
Molecular FormulaC9H8ClF3N2O
Molecular Weight252.62 g/mol
Exact Mass252.03
IUPAC Nameethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate
SMILESCCO/C=N/c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H8ClF3N2O/c1-2-16-5-15-8-7(10)3-6(4-14-8)9(11,12)13/h3-5H,2H2,1H3/b15-5+
InChIKeyRPUFCZFVELQBDU-PJQLUOCWSA-N
XLogP3.45
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate?
The IUPAC name of ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate (CID 134115801) is ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate is CCO/C=N/c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate?
The InChIKey is RPUFCZFVELQBDU-PJQLUOCWSA-N. The full InChI is InChI=1S/C9H8ClF3N2O/c1-2-16-5-15-8-7(10)3-6(4-14-8)9(11,12)13/h3-5H,2H2,1H3/b15-5+.
What are the key properties of ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate?
ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate has a molecular weight of 252.62 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate is sourced from PubChem (CID 134115801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).