4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid

C11H11BrF3NO3 — CID 103252455

IUPAC4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO3/c12-7-1-6(11(13,14)15)2-8(3-7)16-5-9(17)4-10(18)19/h1-3,9,16-17H,4-5H2,(H,18,19)
InChIKeyIEWUEBBNBATIJX-UHFFFAOYSA-N
MW342.11 g/mol
LogP2.72
Rot. Bonds5

About 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid

4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid (PubChem CID 103252455) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
PubChem CID103252455
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO3/c12-7-1-6(11(13,14)15)2-8(3-7)16-5-9(17)4-10(18)19/h1-3,9,16-17H,4-5H2,(H,18,19)
InChIKeyIEWUEBBNBATIJX-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-Bromo-5-(trifluoromethyl)phenylamino)propan-2-ol
CID 65490426
4-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 60791113
4-[4-Bromo-3-(trifluoromethyl)anilino]butanoic acid
CID 64855306
Methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 65483436
Methyl 3-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489041
Methyl 2-[3-bromo-5-(trifluoromethyl)anilino]propanoate
CID 65489044
Ethyl 3-[3-bromo-5-(trifluoromethyl)anilino]propanoate
CID 65489046
4-[3-Bromo-5-(trifluoromethyl)anilino]pentanoic acid
CID 65489210
Methyl 3-[3-bromo-5-(trifluoromethyl)anilino]propanoate
CID 65489241
Ethyl 2-[3-bromo-5-(trifluoromethyl)anilino]butanoate
CID 65489242
3-[3-Bromo-5-(trifluoromethyl)anilino]-1,1,1-trifluoropropan-2-ol
CID 65489431
Methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid (CID 103252455) is 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid is O=C(O)CC(O)CNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
The InChIKey is IEWUEBBNBATIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c12-7-1-6(11(13,14)15)2-8(3-7)16-5-9(17)4-10(18)19/h1-3,9,16-17H,4-5H2,(H,18,19).
What are the key properties of 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid?
4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid has a molecular weight of 342.11 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(trifluoromethyl)anilino]-3-hydroxybutanoic acid is sourced from PubChem (CID 103252455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).