2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid

C13H18FNO2 — CID 114994570

IUPAC2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(C)C(C)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-9(2)15(4)13(3,12(16)17)10-5-7-11(14)8-6-10/h5-9H,1-4H3,(H,16,17)
InChIKeyBJMNAUYCLQYAAV-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.47
Rot. Bonds4

About 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid

2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid (PubChem CID 114994570) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid
PubChem CID114994570
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(C)C(C)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO2/c1-9(2)15(4)13(3,12(16)17)10-5-7-11(14)8-6-10/h5-9H,1-4H3,(H,16,17)
InChIKeyBJMNAUYCLQYAAV-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[ethyl(methyl)amino]-2-(4-fluorophenyl)propanoic acid
CID 82238470
2-(diethylamino)-2-(4-fluorophenyl)propanoic acid
CID 43803570
(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
CID 151542424
2-(4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689460
2-[acetyl(propan-2-yl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63703243
2-[methyl(pentan-3-yl)amino]-2-phenylpropanoic acid
CID 114992793
2-[acetyl(propan-2-yl)amino]-2-(4-bromophenyl)propanoic acid
CID 55233393
2-[formyl(propan-2-yl)amino]-2-(4-methylphenyl)propanoic acid
CID 63689799
2-[acetyl(propan-2-yl)amino]-2-(4-chlorophenyl)propanoic acid
CID 63703799
2,2,2-tris(4-fluorophenyl)acetic acid
CID 91545050
2-(dimethylamino)-2-phenylpropanoic acid
CID 3613790
(2S)-2-(dimethylamino)-2-phenylpropanoic acid
CID 51374247

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid (CID 114994570) is 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid is CC(C)N(C)C(C)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid?
The InChIKey is BJMNAUYCLQYAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(2)15(4)13(3,12(16)17)10-5-7-11(14)8-6-10/h5-9H,1-4H3,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid?
2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[methyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 114994570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).