methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

C11H10F5NO2 — CID 54893180

IUPACmethyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F5NO2/c1-19-10(18)9(17-5-11(14,15)16)6-2-3-7(12)8(13)4-6/h2-4,9,17H,5H2,1H3
InChIKeyWIEMLNKUFZXUIF-UHFFFAOYSA-N
MW283.20 g/mol
LogP2.33
Rot. Bonds4

About methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 54893180) has the molecular formula C11H10F5NO2 and a molecular weight of 283.20 g/mol. Its IUPAC name is methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID54893180
Molecular FormulaC11H10F5NO2
Molecular Weight283.20 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F5NO2/c1-19-10(18)9(17-5-11(14,15)16)6-2-3-7(12)8(13)4-6/h2-4,9,17H,5H2,1H3
InChIKeyWIEMLNKUFZXUIF-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114077400
methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480986
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate
CID 54894261
methyl 2-(2,5-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892899
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520
2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 63647938
ethyl 2-(4-chlorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892665
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 54893180) is methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is WIEMLNKUFZXUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO2/c1-19-10(18)9(17-5-11(14,15)16)6-2-3-7(12)8(13)4-6/h2-4,9,17H,5H2,1H3.
What are the key properties of methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 283.20 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 54893180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).