ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate

C13H15F2NO3 — CID 166132479

IUPACethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate
SMILES[H]/N=C(\C)c1c(O)ccc(C)c1C(F)(F)C(=O)OCC
InChIInChI=1S/C13H15F2NO3/c1-4-19-12(18)13(14,15)11-7(2)5-6-9(17)10(11)8(3)16/h5-6,16-17H,4H2,1-3H3/b16-8+
InChIKeyLBFTZMJGMFBNER-LZYBPNLTSA-N
MW271.26 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate

ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate (PubChem CID 166132479) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate
PubChem CID166132479
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate
SMILES[H]/N=C(\C)c1c(O)ccc(C)c1C(F)(F)C(=O)OCC
InChIInChI=1S/C13H15F2NO3/c1-4-19-12(18)13(14,15)11-7(2)5-6-9(17)10(11)8(3)16/h5-6,16-17H,4H2,1-3H3/b16-8+
InChIKeyLBFTZMJGMFBNER-LZYBPNLTSA-N
XLogP2.74
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-Hydroxy-2-trifluoromethyl-phenyl)-acetic acid ethyl ester
CID 58149081
2-[2-methyl-3-[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxyphenyl]acetic acid
CID 87501378
Ethyl 3-[4-hydroxy-3-methyl-2-(trifluoromethyl)phenyl]propanoate
CID 90418520
2-[3-Hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-(4-propan-2-ylphenyl)acetic acid
CID 142162870
Ethyl 3-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3-iminopropanoate
CID 156173667
2-(2-Ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetic acid
CID 166132491
(11S,15R)-3,5-dihydroxy-11-methyl-10,16-dioxa-17-azatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5-tetraen-9-one
CID 168330041
Ethyl 3-[5-(difluoromethyl)-2-hydroxyphenyl]propanoate
CID 134632698
Ethyl 2-[3-hydroxy-2-(trifluoromethyl)phenyl]acetate
CID 134638965
Ethyl 3-[2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 134638968
Ethyl 3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 134638985
Ethyl 2-[5-hydroxy-2,3-bis(trifluoromethyl)phenyl]acetate
CID 134639165

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate (CID 166132479) is ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate is [H]/N=C(\C)c1c(O)ccc(C)c1C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate?
The InChIKey is LBFTZMJGMFBNER-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-4-19-12(18)13(14,15)11-7(2)5-6-9(17)10(11)8(3)16/h5-6,16-17H,4H2,1-3H3/b16-8+.
What are the key properties of ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate?
ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate has a molecular weight of 271.26 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethanimidoyl-3-hydroxy-6-methylphenyl)-2,2-difluoroacetate is sourced from PubChem (CID 166132479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).