3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid

C13H17F2NO3 — CID 64527374

IUPAC3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
SMILESCN(C)C(C)(CC(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-13(16(2)3,8-11(17)18)9-4-6-10(7-5-9)19-12(14)15/h4-7,12H,8H2,1-3H3,(H,17,18)
InChIKeyPLBUVUNKYRKTGK-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.54
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid

3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid (PubChem CID 64527374) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
PubChem CID64527374
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
SMILESCN(C)C(C)(CC(=O)O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H17F2NO3/c1-13(16(2)3,8-11(17)18)9-4-6-10(7-5-9)19-12(14)15/h4-7,12H,8H2,1-3H3,(H,17,18)
InChIKeyPLBUVUNKYRKTGK-UHFFFAOYSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
2-[4-(difluoromethoxy)phenyl]-2-methylpropanamide
CID 97057512
3-(dimethylamino)-3-[4-(dimethylsulfamoyl)phenyl]butanoic acid
CID 64529142
2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoic acid
CID 43753895
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentanoic acid
CID 65236992
methyl 2-[4-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 62214131
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
ethyl 2-[4-(difluoromethoxy)phenyl]-2-(ethylamino)propanoate
CID 60786372
2-(cyclopropylmethylamino)-2-[4-(difluoromethoxy)phenyl]propanoic acid
CID 61001845
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686
2,2,3,3-tetramethyl-4,4-bis(4-propan-2-yloxyphenyl)hexanedioic acid
CID 19013093

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid (CID 64527374) is 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid is CN(C)C(C)(CC(=O)O)c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid?
The InChIKey is PLBUVUNKYRKTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-13(16(2)3,8-11(17)18)9-4-6-10(7-5-9)19-12(14)15/h4-7,12H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid?
3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid has a molecular weight of 273.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid is sourced from PubChem (CID 64527374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).