2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid

C11H11F4NO2 — CID 63647938

IUPAC2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCc1ccc(C(NCC(F)(F)F)C(=O)O)cc1F
InChIInChI=1S/C11H11F4NO2/c1-6-2-3-7(4-8(6)12)9(10(17)18)16-5-11(13,14)15/h2-4,9,16H,5H2,1H3,(H,17,18)
InChIKeyQCKMLYSPPVNDMI-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.41
Rot. Bonds4

About 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid

2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid (PubChem CID 63647938) has the molecular formula C11H11F4NO2 and a molecular weight of 265.21 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
PubChem CID63647938
Molecular FormulaC11H11F4NO2
Molecular Weight265.21 g/mol
Exact Mass265.07
IUPAC Name2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
SMILESCc1ccc(C(NCC(F)(F)F)C(=O)O)cc1F
InChIInChI=1S/C11H11F4NO2/c1-6-2-3-7(4-8(6)12)9(10(17)18)16-5-11(13,14)15/h2-4,9,16H,5H2,1H3,(H,17,18)
InChIKeyQCKMLYSPPVNDMI-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54893180
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 60998841
2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746692
2-(4-bromoanilino)-2-(3-fluoro-4-methylphenyl)acetic acid
CID 63648624
2-(3-fluoro-5-methylanilino)-2-(3-fluoro-4-methylphenyl)acetic acid
CID 79044455
methyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480986
ethyl 2-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 66480988
methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
2-(carboxymethylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746691
2-(4-bromo-3-methylphenyl)-2-(propylamino)acetic acid
CID 66480181
2-(5-methylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 61345798
2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355300

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid (CID 63647938) is 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid is Cc1ccc(C(NCC(F)(F)F)C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
The InChIKey is QCKMLYSPPVNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO2/c1-6-2-3-7(4-8(6)12)9(10(17)18)16-5-11(13,14)15/h2-4,9,16H,5H2,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid?
2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid has a molecular weight of 265.21 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid is sourced from PubChem (CID 63647938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).