4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid

C13H18FNO2 — CID 116938269

IUPAC4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
SMILESCc1cc(C(N)C(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C13H18FNO2/c1-8-6-9(4-5-10(8)14)12(15)13(2,3)7-11(16)17/h4-6,12H,7,15H2,1-3H3,(H,16,17)
InChIKeyNYSBDSAXDYLFKR-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.63
Rot. Bonds4

About 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid

4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid (PubChem CID 116938269) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
PubChem CID116938269
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid
SMILESCc1cc(C(N)C(C)(C)CC(=O)O)ccc1F
InChIInChI=1S/C13H18FNO2/c1-8-6-9(4-5-10(8)14)12(15)13(2,3)7-11(16)17/h4-6,12H,7,15H2,1-3H3,(H,16,17)
InChIKeyNYSBDSAXDYLFKR-UHFFFAOYSA-N
XLogP2.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131494275
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298
(1R)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171247777
(1S)-1-(4-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241058
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952
(2S)-2-amino-2-(4-fluoro-3-methylphenyl)ethanol
CID 55278210
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethanamine;hydrochloride
CID 171247770
4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938329
4-amino-3,3-dimethyl-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 116938292

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid (CID 116938269) is 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid is Cc1cc(C(N)C(C)(C)CC(=O)O)ccc1F.
What is the InChIKey of 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid?
The InChIKey is NYSBDSAXDYLFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8-6-9(4-5-10(8)14)12(15)13(2,3)7-11(16)17/h4-6,12H,7,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid?
4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-fluoro-3-methylphenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 116938269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).