3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C13H13F4NO3 — CID 167718764

IUPAC3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)(c1ccc(F)cc1)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-12(2,7-3-5-8(14)6-4-7)9(10(19)20)18-11(21)13(15,16)17/h3-6,9H,1-2H3,(H,18,21)(H,19,20)
InChIKeyFWJCUHVFTMYPMU-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.23
Rot. Bonds4

About 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 167718764) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID167718764
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)(c1ccc(F)cc1)C(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H13F4NO3/c1-12(2,7-3-5-8(14)6-4-7)9(10(19)20)18-11(21)13(15,16)17/h3-6,9H,1-2H3,(H,18,21)(H,19,20)
InChIKeyFWJCUHVFTMYPMU-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 167718764) is 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(C)(c1ccc(F)cc1)C(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is FWJCUHVFTMYPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-12(2,7-3-5-8(14)6-4-7)9(10(19)20)18-11(21)13(15,16)17/h3-6,9H,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 307.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 167718764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).