2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid

C13H17F2NO3 — CID 43754107

IUPAC2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(C(=O)O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H17F2NO3/c1-3-7-16-13(2,11(17)18)9-5-4-6-10(8-9)19-12(14)15/h4-6,8,12,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyWFKPBRGSOTWFSC-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.59
Rot. Bonds7

About 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid

2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid (PubChem CID 43754107) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
PubChem CID43754107
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
SMILESCCCNC(C)(C(=O)O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H17F2NO3/c1-3-7-16-13(2,11(17)18)9-5-4-6-10(8-9)19-12(14)15/h4-6,8,12,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyWFKPBRGSOTWFSC-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid
CID 61001276
3-[3-(difluoromethoxy)phenyl]-3-(propylamino)butan-1-ol
CID 65234913
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate
CID 60795366
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
2-chloro-2-[3-(difluoromethoxy)phenyl]-3-hydroxypropanoic acid
CID 150337614
2-(3-fluorophenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55135242
1-amino-2-[3-(difluoromethoxy)phenyl]propan-2-ol
CID 107105450
1,1-difluoro-2-(3-methoxyphenyl)-N-propylpropan-2-amine
CID 80605062
2-(propylamino)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 60796923
2-(cyclopropylmethylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 61001845
2-[3-(difluoromethoxy)phenyl]-N-(2-hydroxy-2-phenylpropyl)acetamide
CID 111334767

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid (CID 43754107) is 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid is CCCNC(C)(C(=O)O)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid?
The InChIKey is WFKPBRGSOTWFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-3-7-16-13(2,11(17)18)9-5-4-6-10(8-9)19-12(14)15/h4-6,8,12,16H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid?
2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid is sourced from PubChem (CID 43754107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).