4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid

C13H17F2NO2 — CID 116953732

IUPAC4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-13(2,12(17)18)7-11(16-3)8-4-5-9(14)10(15)6-8/h4-6,11,16H,7H2,1-3H3,(H,17,18)
InChIKeyLWVLYNOQBUKYKS-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.73
Rot. Bonds5

About 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid

4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid (PubChem CID 116953732) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
PubChem CID116953732
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid
SMILESCNC(CC(C)(C)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-13(2,12(17)18)7-11(16-3)8-4-5-9(14)10(15)6-8/h4-6,11,16H,7H2,1-3H3,(H,17,18)
InChIKeyLWVLYNOQBUKYKS-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
2,2-dimethyl-4-(methylamino)-4-phenylbutanoic acid
CID 116953706
2,2-dimethyl-4-(methylamino)-4-(4-methylsulfanylphenyl)butanoic acid
CID 116953739
1-(3,4-difluorophenyl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105145538
2-chloro-1-(3,4-difluorophenyl)-N-methylethanamine
CID 116952603
1-(3,4-difluorophenyl)-N-methylpropane-1,3-diamine
CID 116948387
1-(3,4-difluorophenyl)-N-methyl-2-phenylethanamine
CID 43484623
1-(3,4-difluorophenyl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950316
4-amino-4-(3-bromo-4-fluorophenyl)-2,2-dimethylbutanoic acid
CID 79737356
1-(3,4-difluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 62802846
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
1-(3,4-difluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 43484603

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid (CID 116953732) is 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid is CNC(CC(C)(C)C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
The InChIKey is LWVLYNOQBUKYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-13(2,12(17)18)7-11(16-3)8-4-5-9(14)10(15)6-8/h4-6,11,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid?
4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2,2-dimethyl-4-(methylamino)butanoic acid is sourced from PubChem (CID 116953732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).