2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid

C13H18FNO2 — CID 66171694

IUPAC2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid
SMILESCC(NC(c1ccc(F)cc1)C(C)C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-8(2)12(15-9(3)13(16)17)10-4-6-11(14)7-5-10/h4-9,12,15H,1-3H3,(H,16,17)
InChIKeyIFNTXGBPVZPLTL-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.59
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid

2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid (PubChem CID 66171694) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid
PubChem CID66171694
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid
SMILESCC(NC(c1ccc(F)cc1)C(C)C)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-8(2)12(15-9(3)13(16)17)10-4-6-11(14)7-5-10/h4-9,12,15H,1-3H3,(H,16,17)
InChIKeyIFNTXGBPVZPLTL-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]butanoic acid
CID 113292395
N-[1-(4-fluorophenyl)-2-methylpropyl]propanamide
CID 60666381
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
(2R)-2-[[(1R)-2-methyl-1-phenylpropyl]amino]propanamide
CID 9132466
(2S)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 9132458
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-hydroxybutanamide
CID 79201421
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-methoxypropanamide
CID 112685671
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82313061
(2S)-2-amino-N-[1-(4-fluorophenyl)-2-methylpropyl]-3-methylbutanamide
CID 61180745
N-[1-(4-fluorophenyl)-2-methylpropyl]methanesulfonamide
CID 47121983
5-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-5-oxopentanoic acid
CID 60708185

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid (CID 66171694) is 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid is CC(NC(c1ccc(F)cc1)C(C)C)C(=O)O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid?
The InChIKey is IFNTXGBPVZPLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(2)12(15-9(3)13(16)17)10-4-6-11(14)7-5-10/h4-9,12,15H,1-3H3,(H,16,17).
What are the key properties of 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid?
2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanoic acid is sourced from PubChem (CID 66171694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).