2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid

C13H18FNO2 — CID 68746660

IUPAC2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1cc(N)cc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,3)11(12(16)17)6-8-4-9(14)7-10(15)5-8/h4-5,7,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyPWEBBYAIFVRDHI-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.70
Rot. Bonds3

About 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid

2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 68746660) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
PubChem CID68746660
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Cc1cc(N)cc(F)c1)C(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,3)11(12(16)17)6-8-4-9(14)7-10(15)5-8/h4-5,7,11H,6,15H2,1-3H3,(H,16,17)
InChIKeyPWEBBYAIFVRDHI-UHFFFAOYSA-N
XLogP2.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-(pyridin-4-ylmethyl)butanoic acid
CID 83136840
3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 105411814
2-[(2,3-difluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83135397
2-[2-(3,5-difluorophenyl)ethyl]-N,3,3-trimethylbutanamide
CID 70921104
3-(3-amino-5-fluorophenyl)sulfanyl-2-methylbutanoic acid
CID 79391473
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79016437
3-fluoro-5-(iodomethyl)aniline
CID 90064004
2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid
CID 23221685
3-fluoro-5-(propylsulfinylmethyl)aniline
CID 112648873
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
(3S)-3-[(4-fluorophenyl)methyl]-2,2,6,6-tetramethylheptan-4-one
CID 147017780

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid (CID 68746660) is 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(Cc1cc(N)cc(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is PWEBBYAIFVRDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,3)11(12(16)17)6-8-4-9(14)7-10(15)5-8/h4-5,7,11H,6,15H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid?
2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-fluorophenyl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 68746660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).