2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid

C12H15F2NO3 — CID 43753895

IUPAC2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
SMILESCCNC(C)(C(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H15F2NO3/c1-3-15-12(2,10(16)17)8-4-6-9(7-5-8)18-11(13)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)
InChIKeyIFPBJWUWGDLIMJ-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.20
Rot. Bonds6

About 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid

2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid (PubChem CID 43753895) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
PubChem CID43753895
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
SMILESCCNC(C)(C(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H15F2NO3/c1-3-15-12(2,10(16)17)8-4-6-9(7-5-8)18-11(13)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)
InChIKeyIFPBJWUWGDLIMJ-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoate
CID 60786372
2-(cyclopropylmethylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 61001845
methyl 2-[4-(difluoromethoxy)phenyl]-2-(propylamino)propanoate
CID 60795366
2-(cyclopentylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 60997541
2-[3-(difluoromethoxy)phenyl]-2-(propylamino)propanoic acid
CID 43754107
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875
2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
methyl 2-[4-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 62214131
2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
CID 114992858
2-[3-(difluoromethoxy)phenyl]-2-[2-(dimethylamino)ethylamino]propanoic acid
CID 61001276
3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
CID 64527374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid (CID 43753895) is 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid is CCNC(C)(C(=O)O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid?
The InChIKey is IFPBJWUWGDLIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-3-15-12(2,10(16)17)8-4-6-9(7-5-8)18-11(13)14/h4-7,11,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid?
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid has a molecular weight of 259.25 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid is sourced from PubChem (CID 43753895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).