3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid

C13H17F2NO3 — CID 117435438

IUPAC3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid
SMILESCOc1c(C(C)(F)F)ccc(C)c1C(N)CC(=O)O
InChIInChI=1S/C13H17F2NO3/c1-7-4-5-8(13(2,14)15)12(19-3)11(7)9(16)6-10(17)18/h4-5,9H,6,16H2,1-3H3,(H,17,18)
InChIKeyDVAWZQORVCNOJH-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.59
Rot. Bonds5

About 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid

3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid (PubChem CID 117435438) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid
PubChem CID117435438
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid
SMILESCOc1c(C(C)(F)F)ccc(C)c1C(N)CC(=O)O
InChIInChI=1S/C13H17F2NO3/c1-7-4-5-8(13(2,14)15)12(19-3)11(7)9(16)6-10(17)18/h4-5,9H,6,16H2,1-3H3,(H,17,18)
InChIKeyDVAWZQORVCNOJH-UHFFFAOYSA-N
XLogP2.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.59
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-(difluoromethyl)-2-methoxy-6-methylphenyl]propanoic acid
CID 117401245
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
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
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
O-[[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]methyl]hydroxylamine
CID 117333821
3-amino-3-(3-bromo-2-fluoro-6-methylphenyl)propanoic acid
CID 84810828
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
1-(3-tert-butyl-2-methoxy-6-methylphenyl)ethanamine
CID 117317113
3-amino-3-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117488985

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid (CID 117435438) is 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid is COc1c(C(C)(F)F)ccc(C)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid?
The InChIKey is DVAWZQORVCNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-7-4-5-8(13(2,14)15)12(19-3)11(7)9(16)6-10(17)18/h4-5,9H,6,16H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid?
3-amino-3-[3-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.59, 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-(1,1-difluoroethyl)-2-methoxy-6-methylphenyl]propanoic acid is sourced from PubChem (CID 117435438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).