3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid

C12H15ClFNO2 — CID 64528554

IUPAC3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid
SMILESCN(C)C(C)(CC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-12(15(2)3,7-11(16)17)8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyQGWFNVFHDUZPMH-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.73
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid

3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid (PubChem CID 64528554) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid
PubChem CID64528554
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid
SMILESCN(C)C(C)(CC(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c1-12(15(2)3,7-11(16)17)8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyQGWFNVFHDUZPMH-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid
CID 66089545
3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
3-(azepan-1-yl)-3-(3-chloro-4-fluorophenyl)butanoic acid
CID 64529090
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799
2-(3-chloro-4-fluorophenyl)-2-[formyl(propyl)amino]propanoic acid
CID 63689107
2-(3-chloro-4-fluorophenyl)-2,2-difluoroacetic acid
CID 39058327
3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid
CID 117042364
2-chloro-1-fluoro-4-(2-fluoropropan-2-yl)benzene
CID 84662941
2-(3-chloro-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanamide
CID 54891418
3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
CID 64527374
2-(3-chloro-4-fluorophenyl)-2-(propan-2-ylamino)propanoic acid
CID 43754391
3-(4-fluoro-3-methylphenyl)-3-methylpentanedioic acid
CID 82131952

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid (CID 64528554) is 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid is CN(C)C(C)(CC(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid?
The InChIKey is QGWFNVFHDUZPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(15(2)3,7-11(16)17)8-4-5-10(14)9(13)6-8/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid?
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid has a molecular weight of 259.71 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid is sourced from PubChem (CID 64528554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).