3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid

C13H17F2NO3 — CID 62786393

IUPAC3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(COc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-8(2)16-13(3,12(17)18)7-19-11-5-9(14)4-10(15)6-11/h4-6,8,16H,7H2,1-3H3,(H,17,18)
InChIKeyCGVWAVWUSYWALJ-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.18
Rot. Bonds6

About 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid

3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 62786393) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
PubChem CID62786393
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)NC(C)(COc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-8(2)16-13(3,12(17)18)7-19-11-5-9(14)4-10(15)6-11/h4-6,8,16H,7H2,1-3H3,(H,17,18)
InChIKeyCGVWAVWUSYWALJ-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 63272894
2-amino-3-(3,5-difluorophenoxy)-2-methylpropanoic acid
CID 62785817
3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 107709862
methyl 2-(cyclopropylamino)-3-(3,5-difluorophenoxy)-2-methylpropanoate
CID 62784881
2-amino-3-(3,5-difluorophenoxy)-2-methylpropanamide
CID 62783596
2-(cyclopropylamino)-4-(3,5-difluorophenoxy)-2-methylbutanoic acid
CID 62785439
4-(3,5-difluorophenoxy)-2-methyl-2-(propylamino)pentanoic acid
CID 64719812
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
2-methyl-2-(propan-2-ylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanamide
CID 103290137
3-(3,5-difluorophenoxy)-2,2-dimethylpropan-1-ol
CID 81217572
6-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 62786389
1-(3,5-difluorophenoxy)-3,3-dimethylbutan-2-one
CID 62784864

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid (CID 62786393) is 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid is CC(C)NC(C)(COc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is CGVWAVWUSYWALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(2)16-13(3,12(17)18)7-19-11-5-9(14)4-10(15)6-11/h4-6,8,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid?
3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 62786393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).