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

C13H16F3NO2 — CID 64526799

IUPAC3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C)C(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-12(17(2)3,8-11(18)19)9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyDRYCTBHMPWJDCT-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.96
Rot. Bonds4

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

3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 64526799) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID64526799
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C)C(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-12(17(2)3,8-11(18)19)9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyDRYCTBHMPWJDCT-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
CID 64527374
3-(dimethylamino)-3-[4-(dimethylsulfamoyl)phenyl]butanoic acid
CID 64529142
3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid
CID 64528554
2-[4-(trifluoromethyl)phenyl]propane-1,2,3-tricarboxylic acid
CID 170564928
3-(ethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 65234264
3-(4-tert-butylphenyl)-3-(diethylamino)butanoic acid
CID 64526621
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
CID 64541814
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
3-fluoro-3-(4-methylphenyl)butanoic acid
CID 83818698
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 63705318

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid (CID 64526799) is 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid is CN(C)C(C)(CC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is DRYCTBHMPWJDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-12(17(2)3,8-11(18)19)9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid?
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 275.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 64526799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).