ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate

C16H21F2NO4 — CID 122211733

IUPACethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(OC)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H21F2NO4/c1-6-23-14(21)16(17,18)11-9-10(22-5)7-8-12(11)19-13(20)15(2,3)4/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyGGVSQRTZTOIWGP-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate

ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate (PubChem CID 122211733) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate
PubChem CID122211733
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Nameethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1cc(OC)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C16H21F2NO4/c1-6-23-14(21)16(17,18)11-9-10(22-5)7-8-12(11)19-13(20)15(2,3)4/h7-9H,6H2,1-5H3,(H,19,20)
InChIKeyGGVSQRTZTOIWGP-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 63679600
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
CID 121003501
N-[2-(difluoromethoxy)-5-methoxyphenyl]-2,2-dimethylpropanamide
CID 64593385
N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 32736215
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
2-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]acetamide
CID 43697093
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
2-amino-N-(4-methoxy-2-methylphenyl)-2-methylpentanamide;hydrochloride
CID 119709502
2-carbamothioyl-2-ethyl-N-(4-methoxy-2-methylphenyl)butanamide
CID 62872444
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate (CID 122211733) is ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1cc(OC)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate?
The InChIKey is GGVSQRTZTOIWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-6-23-14(21)16(17,18)11-9-10(22-5)7-8-12(11)19-13(20)15(2,3)4/h7-9H,6H2,1-5H3,(H,19,20).
What are the key properties of ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate?
ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate has a molecular weight of 329.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylpropanoylamino)-5-methoxyphenyl]-2,2-difluoroacetate is sourced from PubChem (CID 122211733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).