ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

C13H9ClF6N2O3 — CID 137182361

IUPACethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ncc(C(F)(F)F)cc1Cl)=C(\O)C(F)(F)F
InChIInChI=1S/C13H9ClF6N2O3/c1-2-25-11(24)7(9(23)13(18,19)20)5-22-10-8(14)3-6(4-21-10)12(15,16)17/h3-5,23H,2H2,1H3/b9-7-,22-5+
InChIKeyQIAVKRQSNVTPSR-QWEAQNHXSA-N
MW390.67 g/mol
LogP4.39
Rot. Bonds4

About ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate

ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (PubChem CID 137182361) has the molecular formula C13H9ClF6N2O3 and a molecular weight of 390.67 g/mol. Its IUPAC name is ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
PubChem CID137182361
Molecular FormulaC13H9ClF6N2O3
Molecular Weight390.67 g/mol
Exact Mass390.02
IUPAC Nameethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ncc(C(F)(F)F)cc1Cl)=C(\O)C(F)(F)F
InChIInChI=1S/C13H9ClF6N2O3/c1-2-25-11(24)7(9(23)13(18,19)20)5-22-10-8(14)3-6(4-21-10)12(15,16)17/h3-5,23H,2H2,1H3/b9-7-,22-5+
InChIKeyQIAVKRQSNVTPSR-QWEAQNHXSA-N
XLogP4.39
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1E)-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methanimidate
CID 134115801
ethyl (E)-2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 135672118
ethyl (2R)-2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 124583640
methyl 2-[[(E)-2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene]amino]benzoate
CID 135410048
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 136768831
methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
CID 135532942
ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 140543607
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxybut-3-en-2-one
CID 7075350
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate (CID 137182361) is ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/c1ncc(C(F)(F)F)cc1Cl)=C(\O)C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The InChIKey is QIAVKRQSNVTPSR-QWEAQNHXSA-N. The full InChI is InChI=1S/C13H9ClF6N2O3/c1-2-25-11(24)7(9(23)13(18,19)20)5-22-10-8(14)3-6(4-21-10)12(15,16)17/h3-5,23H,2H2,1H3/b9-7-,22-5+.
What are the key properties of ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate has a molecular weight of 390.67 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(E)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]iminomethyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 137182361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).