ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate

C13H17F2NO2 — CID 113328429

IUPACethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate
SMILESCCNC(C(=O)OCC)c1ccc(C(F)F)cc1
InChIInChI=1S/C13H17F2NO2/c1-3-16-11(13(17)18-4-2)9-5-7-10(8-6-9)12(14)15/h5-8,11-12,16H,3-4H2,1-2H3
InChIKeyOBGMGVFLIOWIGA-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.84
Rot. Bonds6

About ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate

ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate (PubChem CID 113328429) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate
PubChem CID113328429
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Nameethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate
SMILESCCNC(C(=O)OCC)c1ccc(C(F)F)cc1
InChIInChI=1S/C13H17F2NO2/c1-3-16-11(13(17)18-4-2)9-5-7-10(8-6-9)12(14)15/h5-8,11-12,16H,3-4H2,1-2H3
InChIKeyOBGMGVFLIOWIGA-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
CID 113328428
ethyl 2-(ethylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 54932724
ethyl 2-(ethylamino)-2-(3,4,5-trifluorophenyl)acetate
CID 55147745
ethyl 2-(ethylamino)-2-thiophen-3-ylacetate
CID 60785866
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
ethyl 2-(3,4-dimethylphenyl)-2-(propylamino)acetate
CID 60797038
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
methyl 2-[4-(difluoromethyl)phenyl]-2-[2-(dimethylamino)ethylamino]acetate
CID 115524534
ethyl 2-(cyclopropylmethylamino)-2-(4-hydroxyphenyl)acetate
CID 54894410
ethyl 2-phenyl-2-(3,3,3-trifluoropropylamino)acetate
CID 113245783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate?
The IUPAC name of ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate (CID 113328429) is ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate.
What is the SMILES notation for ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate?
The canonical SMILES for ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate is CCNC(C(=O)OCC)c1ccc(C(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate?
The InChIKey is OBGMGVFLIOWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-16-11(13(17)18-4-2)9-5-7-10(8-6-9)12(14)15/h5-8,11-12,16H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate?
ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate has a molecular weight of 257.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethyl)phenyl]-2-(ethylamino)acetate is sourced from PubChem (CID 113328429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).