4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid

C13H16F3NO2 — CID 117108472

IUPAC4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C)c1ccc(C(F)(F)F)c(CCCC(=O)O)c1
InChIInChI=1S/C13H16F3NO2/c1-17(2)10-6-7-11(13(14,15)16)9(8-10)4-3-5-12(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyRGUBDFDQPWXEKA-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.18
Rot. Bonds5

About 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid

4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117108472) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117108472
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C)c1ccc(C(F)(F)F)c(CCCC(=O)O)c1
InChIInChI=1S/C13H16F3NO2/c1-17(2)10-6-7-11(13(14,15)16)9(8-10)4-3-5-12(18)19/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyRGUBDFDQPWXEKA-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]acetonitrile
CID 115111000
4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 117378294
4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 161321713
3-amino-2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]propanoic acid
CID 117116272
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
10-[2-(dimethylamino)-4-(trifluoromethyl)-3-pyridinyl]decanoic acid
CID 150468956
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid (CID 117108472) is 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid is CN(C)c1ccc(C(F)(F)F)c(CCCC(=O)O)c1.
What is the InChIKey of 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is RGUBDFDQPWXEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-17(2)10-6-7-11(13(14,15)16)9(8-10)4-3-5-12(18)19/h6-8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid?
4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117108472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).