4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid

C13H17F2NO3 — CID 63273100

IUPAC4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCOc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-8(2)16-11(13(17)18)5-6-19-12-7-9(14)3-4-10(12)15/h3-4,7-8,11,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyVPWDZJWTJZALJG-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.18
Rot. Bonds7

About 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid

4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid (PubChem CID 63273100) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid
PubChem CID63273100
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CCOc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO3/c1-8(2)16-11(13(17)18)5-6-19-12-7-9(14)3-4-10(12)15/h3-4,7-8,11,16H,5-6H2,1-2H3,(H,17,18)
InChIKeyVPWDZJWTJZALJG-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

2-(cyclopropylamino)-4-(2,5-difluorophenoxy)butanoic acid
CID 63269768
4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butan-1-ol
CID 64809311
methyl 2-amino-4-(2,5-difluorophenoxy)butanoate
CID 63273139
3-(2,5-difluorophenoxy)-2-(propan-2-ylamino)propanamide
CID 63269588
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63269811
2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
CID 63041584
4-(2,5-difluorophenoxy)-2-(ethylamino)butanamide
CID 63269722
2-(cyclopropylamino)-3-(2,5-difluorophenoxy)propanoic acid
CID 55167943
3-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 63272894
4-(5-fluoro-2-methylphenoxy)-2-(methylamino)butanamide
CID 102983847
6-(2,5-difluorophenoxy)hexan-3-ol
CID 106802707
3-(2,5-difluorophenoxy)-2-ethoxypropanoic acid
CID 63272996

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid (CID 63273100) is 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid is CC(C)NC(CCOc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid?
The InChIKey is VPWDZJWTJZALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(2)16-11(13(17)18)5-6-19-12-7-9(14)3-4-10(12)15/h3-4,7-8,11,16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid?
4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 63273100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).