2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid

C12H13F4NO2 — CID 54892938

IUPAC2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(NCC(F)(F)F)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H13F4NO2/c1-2-11(10(18)19,17-7-12(14,15)16)8-3-5-9(13)6-4-8/h3-6,17H,2,7H2,1H3,(H,18,19)
InChIKeyWIUOIMSJJWUSFN-UHFFFAOYSA-N
MW279.23 g/mol
LogP2.67
Rot. Bonds5

About 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid

2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 54892938) has the molecular formula C12H13F4NO2 and a molecular weight of 279.23 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID54892938
Molecular FormulaC12H13F4NO2
Molecular Weight279.23 g/mol
Exact Mass279.09
IUPAC Name2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
SMILESCCC(NCC(F)(F)F)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C12H13F4NO2/c1-2-11(10(18)19,17-7-12(14,15)16)8-3-5-9(13)6-4-8/h3-6,17H,2,7H2,1H3,(H,18,19)
InChIKeyWIUOIMSJJWUSFN-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997637
2-(5-fluoro-2-pyridinyl)-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 112583365
2-(2-azidoethylamino)-2-(4-fluorophenyl)butanoic acid
CID 66190014
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
2-(4-fluoroanilino)-2-(4-fluorophenyl)butanamide
CID 60996994
2-(4-tert-butylphenyl)-2-(2,2,2-trifluoroethylamino)propanoic acid
CID 60997738
methyl 2-anilino-2-(4-fluorophenyl)butanoate
CID 60992178
2-(4-methylphenyl)-2-(2-methylpropylamino)butanoic acid
CID 54894807
2-acetamido-2,3-bis(4-fluorophenyl)propanoic acid
CID 23154746
methyl 2-(cyclopropylmethylamino)-2-(4-fluorophenyl)butanoate
CID 54894019
2-(3-fluorophenyl)-2-(2-methylpropylamino)butanoic acid
CID 114871982

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid (CID 54892938) is 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid is CCC(NCC(F)(F)F)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is WIUOIMSJJWUSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2/c1-2-11(10(18)19,17-7-12(14,15)16)8-3-5-9(13)6-4-8/h3-6,17H,2,7H2,1H3,(H,18,19).
What are the key properties of 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid?
2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 279.23 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 54892938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).