3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid

C12H15F2NO3 — CID 117401245

IUPAC3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
SMILESCOc1c(C(F)F)ccc(C)c1C(N)CC(=O)O
InChIInChI=1S/C12H15F2NO3/c1-6-3-4-7(12(13)14)11(18-2)10(6)8(15)5-9(16)17/h3-4,8,12H,5,15H2,1-2H3,(H,16,17)
InChIKeyJVXWXIDCHIWXCM-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.42
Rot. Bonds5

About 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid

3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid (PubChem CID 117401245) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
PubChem CID117401245
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
SMILESCOc1c(C(F)F)ccc(C)c1C(N)CC(=O)O
InChIInChI=1S/C12H15F2NO3/c1-6-3-4-7(12(13)14)11(18-2)10(6)8(15)5-9(16)17/h3-4,8,12H,5,15H2,1-2H3,(H,16,17)
InChIKeyJVXWXIDCHIWXCM-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-tert-butyl-2-methoxy-6-methylphenyl)propanoic acid
CID 117417739
3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid
CID 117435438
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
3-(difluoromethyl)-2-methoxy-6-methylbenzoic acid
CID 84681562
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
1-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]-2-(methylamino)ethanol
CID 117364611
3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117385433
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid (CID 117401245) is 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid is COc1c(C(F)F)ccc(C)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid?
The InChIKey is JVXWXIDCHIWXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-6-3-4-7(12(13)14)11(18-2)10(6)8(15)5-9(16)17/h3-4,8,12H,5,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid?
3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid is sourced from PubChem (CID 117401245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).