4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid

C12H15F2NO2 — CID 82386520

IUPAC4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
SMILESCN(C)C(CCC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO2/c1-15(2)11(5-6-12(16)17)9-7-8(13)3-4-10(9)14/h3-4,7,11H,5-6H2,1-2H3,(H,16,17)
InChIKeyBEYYBQAAFDRWJL-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.43
Rot. Bonds5

About 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid

4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid (PubChem CID 82386520) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
PubChem CID82386520
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
SMILESCN(C)C(CCC(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO2/c1-15(2)11(5-6-12(16)17)9-7-8(13)3-4-10(9)14/h3-4,7,11H,5-6H2,1-2H3,(H,16,17)
InChIKeyBEYYBQAAFDRWJL-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-bromo-2-fluorophenyl)-5-(dimethylamino)pentan-2-one
CID 116910671
5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 43117843
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049111
1-(2,5-difluorophenyl)-1-(dimethylamino)propan-2-one
CID 116859934
4-(cyclopropylamino)-5-(2,5-difluorophenyl)-5-hydroxypentanoic acid
CID 82349437
5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid
CID 116907920
3-[N-[3-(dimethylamino)propyl]-2,5-difluoroanilino]propanoic acid
CID 82320001
(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
1-(2,4-difluorophenyl)-N,N-dimethylbutan-1-amine
CID 91482884
6-[[2-(2,5-difluorophenyl)-2-hydroxyethyl]amino]hexanoic acid
CID 82316123
1-[(2,5-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912071
N-[1-(2,5-difluorophenyl)ethyl]-4-hydroxypentanamide
CID 79201225

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid?
The IUPAC name of 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid (CID 82386520) is 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid.
What is the SMILES notation for 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid?
The canonical SMILES for 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid is CN(C)C(CCC(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid?
The InChIKey is BEYYBQAAFDRWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-15(2)11(5-6-12(16)17)9-7-8(13)3-4-10(9)14/h3-4,7,11H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid?
4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 82386520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).