2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid

C13H18FNO2 — CID 114998260

IUPAC2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-4-13(3,12(16)17)15-9(2)10-7-5-6-8-11(10)14/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyLGBDRMKHBOFOOK-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.73
Rot. Bonds5

About 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid

2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid (PubChem CID 114998260) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
PubChem CID114998260
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-4-13(3,12(16)17)15-9(2)10-7-5-6-8-11(10)14/h5-9,15H,4H2,1-3H3,(H,16,17)
InChIKeyLGBDRMKHBOFOOK-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-fluorophenyl)ethyl]-2-methylbutan-2-amine
CID 43824428
3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644214
2-ethyl-3-(2-fluorophenyl)-2-hydroxybutanoic acid
CID 79303258
2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 119192367
2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]butanoic acid
CID 81380426
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81380238
2-chloro-N-[1-(2-fluorophenyl)ethyl]propanamide
CID 43346434
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59455612
4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-4-oxobutanoic acid
CID 81380068
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789124

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid (CID 114998260) is 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid is CCC(C)(NC(C)c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid?
The InChIKey is LGBDRMKHBOFOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-13(3,12(16)17)15-9(2)10-7-5-6-8-11(10)14/h5-9,15H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid?
2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid is sourced from PubChem (CID 114998260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).