5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid

C13H17F2NO2 — CID 116907920

IUPAC5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid
SMILESCN(C)C(CCCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-16(2)12(4-3-5-13(17)18)9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyHXMUQZOQQLHBOE-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.82
Rot. Bonds6

About 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid

5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid (PubChem CID 116907920) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid
PubChem CID116907920
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid
SMILESCN(C)C(CCCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-16(2)12(4-3-5-13(17)18)9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3,(H,17,18)
InChIKeyHXMUQZOQQLHBOE-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-difluorophenyl)-6-methylheptanoic acid
CID 112512690
2-(3,4-difluorophenyl)-2-(dimethylamino)ethanol
CID 54776114
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
CID 82386520
5-(dimethylamino)-5-(4-ethoxy-3-fluorophenyl)pentan-2-one
CID 116910641
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
5-amino-5-(3-bromo-4-fluorophenyl)pentanoic acid
CID 79736889
4-(dimethylamino)-4-(4-ethoxy-3-fluorophenyl)butan-1-ol
CID 116907790
N-cyclopentyl-2-[1-(3,4-difluorophenyl)ethyl-methylamino]acetamide
CID 46527777
5-(3,4-difluoroanilino)pentanoic acid
CID 28972140
3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
CID 84750047

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid (CID 116907920) is 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid is CN(C)C(CCCC(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid?
The InChIKey is HXMUQZOQQLHBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-16(2)12(4-3-5-13(17)18)9-6-7-10(14)11(15)8-9/h6-8,12H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid?
5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid is sourced from PubChem (CID 116907920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).