3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid

C12H15F2NO3 — CID 117401252

IUPAC3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)(F)F)cc1C(N)CC(=O)O
InChIInChI=1S/C12H15F2NO3/c1-12(13,14)7-3-4-10(18-2)8(5-7)9(15)6-11(16)17/h3-5,9H,6,15H2,1-2H3,(H,16,17)
InChIKeyLAJCAWHXBOFLNH-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.28
Rot. Bonds5

About 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid

3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid (PubChem CID 117401252) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
PubChem CID117401252
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)(F)F)cc1C(N)CC(=O)O
InChIInChI=1S/C12H15F2NO3/c1-12(13,14)7-3-4-10(18-2)8(5-7)9(15)6-11(16)17/h3-5,9H,6,15H2,1-2H3,(H,16,17)
InChIKeyLAJCAWHXBOFLNH-UHFFFAOYSA-N
XLogP2.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propan-1-ol
CID 84705080
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
3-amino-3-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84703787
(2R)-2-amino-2-(5-tert-butyl-2-methoxyphenyl)ethanol
CID 66514274
5-amino-5-(5-tert-butyl-2-methoxyphenyl)pentan-2-one
CID 116940675
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
2-amino-2-(5-tert-butyl-2-methoxyphenyl)acetic acid
CID 3582246
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid (CID 117401252) is 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid is COc1ccc(C(C)(F)F)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
The InChIKey is LAJCAWHXBOFLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-12(13,14)7-3-4-10(18-2)8(5-7)9(15)6-11(16)17/h3-5,9H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid?
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 117401252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).