ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate

C15H19F2NO2 — CID 162397983

IUPACethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C=N/C(C)(C)C)cc1
InChIInChI=1S/C15H19F2NO2/c1-5-20-13(19)15(16,17)12-8-6-11(7-9-12)10-18-14(2,3)4/h6-10H,5H2,1-4H3/b18-10+
InChIKeyTYOIICQAMVZBFN-VCHYOVAHSA-N
MW283.32 g/mol
LogP3.56
Rot. Bonds4

About ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate

ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate (PubChem CID 162397983) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
PubChem CID162397983
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc(/C=N/C(C)(C)C)cc1
InChIInChI=1S/C15H19F2NO2/c1-5-20-13(19)15(16,17)12-8-6-11(7-9-12)10-18-14(2,3)4/h6-10H,5H2,1-4H3/b18-10+
InChIKeyTYOIICQAMVZBFN-VCHYOVAHSA-N
XLogP3.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate
CID 162398993
2-methyl-2-[(4-methylphenyl)methylideneamino]butanoic acid
CID 175535722
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
CID 87118214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate (CID 162397983) is ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(/C=N/C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate?
The InChIKey is TYOIICQAMVZBFN-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-5-20-13(19)15(16,17)12-8-6-11(7-9-12)10-18-14(2,3)4/h6-10H,5H2,1-4H3/b18-10+.
What are the key properties of ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate?
ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate has a molecular weight of 283.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(tert-butyliminomethyl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162397983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).