2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid

C13H16F3NO4 — CID 171891161

IUPAC2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
SMILESCNCCC(O)C(O)c1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H16F3NO4/c1-17-5-4-10(18)11(19)9-6-7(13(14,15)16)2-3-8(9)12(20)21/h2-3,6,10-11,17-19H,4-5H2,1H3,(H,20,21)
InChIKeyYIXLWGLNYGSDRR-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.41
Rot. Bonds6

About 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid

2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 171891161) has the molecular formula C13H16F3NO4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
PubChem CID171891161
Molecular FormulaC13H16F3NO4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
SMILESCNCCC(O)C(O)c1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H16F3NO4/c1-17-5-4-10(18)11(19)9-6-7(13(14,15)16)2-3-8(9)12(20)21/h2-3,6,10-11,17-19H,4-5H2,1H3,(H,20,21)
InChIKeyYIXLWGLNYGSDRR-UHFFFAOYSA-N
XLogP1.41
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878
4-[1,2-dihydroxy-4-(methylamino)butyl]-3,5-difluorobenzoic acid
CID 171890795
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid (CID 171891161) is 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid is CNCCC(O)C(O)c1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is YIXLWGLNYGSDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4/c1-17-5-4-10(18)11(19)9-6-7(13(14,15)16)2-3-8(9)12(20)21/h2-3,6,10-11,17-19H,4-5H2,1H3,(H,20,21).
What are the key properties of 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid?
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171891161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).