4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid

C13H18FNO2 — CID 116953572

IUPAC4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(c1ccccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,8-11(16)17)12(15-3)9-6-4-5-7-10(9)14/h4-7,12,15H,8H2,1-3H3,(H,16,17)
InChIKeyCANCURXUXDZTNM-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.59
Rot. Bonds5

About 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid

4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid (PubChem CID 116953572) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
PubChem CID116953572
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(c1ccccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,8-11(16)17)12(15-3)9-6-4-5-7-10(9)14/h4-7,12,15H,8H2,1-3H3,(H,16,17)
InChIKeyCANCURXUXDZTNM-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

4-(5-bromo-2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953568
3-acetamido-3-(2-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59455612
1-(2-fluorophenyl)-2-methoxy-N,2-dimethylpropan-1-amine
CID 79197204
2-[(2-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959735
1-(2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 63892587
methyl (3S)-3-anilino-3-(2-fluorophenyl)-2,2-dimethylpropanoate
CID 102255570
3-(2-fluorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82129844
2-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114998260
3-[1-(2-fluorophenyl)ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 104644214
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
methyl 3-(2-fluorophenyl)-3-(methylamino)propanoate
CID 65235054
2-[(2-fluorophenyl)-(methylamino)methyl]-3-methylbutanoic acid
CID 116959808

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The IUPAC name of 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid (CID 116953572) is 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The canonical SMILES for 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid is CNC(c1ccccc1F)C(C)(C)CC(=O)O.
What is the InChIKey of 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
The InChIKey is CANCURXUXDZTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,8-11(16)17)12(15-3)9-6-4-5-7-10(9)14/h4-7,12,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid?
4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic 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 4-(2-fluorophenyl)-3,3-dimethyl-4-(methylamino)butanoic acid is sourced from PubChem (CID 116953572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).