4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid

C12H13BrF3NO3 — CID 103153667

IUPAC4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid
SMILESCOC(CNc1ccc(Br)cc1C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H13BrF3NO3/c1-20-8(5-11(18)19)6-17-10-3-2-7(13)4-9(10)12(14,15)16/h2-4,8,17H,5-6H2,1H3,(H,18,19)
InChIKeyULVLMDZKTCPXMG-UHFFFAOYSA-N
MW356.14 g/mol
LogP3.37
Rot. Bonds6

About 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid

4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid (PubChem CID 103153667) has the molecular formula C12H13BrF3NO3 and a molecular weight of 356.14 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid
PubChem CID103153667
Molecular FormulaC12H13BrF3NO3
Molecular Weight356.14 g/mol
Exact Mass355.00
IUPAC Name4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid
SMILESCOC(CNc1ccc(Br)cc1C(F)(F)F)CC(=O)O
InChIInChI=1S/C12H13BrF3NO3/c1-20-8(5-11(18)19)6-17-10-3-2-7(13)4-9(10)12(14,15)16/h2-4,8,17H,5-6H2,1H3,(H,18,19)
InChIKeyULVLMDZKTCPXMG-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-[4-[4-bromo-2-(trifluoromethyl)anilino]butoxy]propanoate
CID 90305147
2-[4-Bromo-2-(trifluoromethyl)anilino]-2-fluoroacetic acid
CID 174602119
Methyl 3-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropanoate
CID 54918622
Methyl 4-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 54918668
5-[4-Bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 54918712
4-[4-Bromo-2-(trifluoromethyl)anilino]oxolan-3-ol
CID 54937630
4-bromo-N-(2-propan-2-yloxyethyl)-2-(trifluoromethyl)aniline
CID 54957804
4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54961644
2-[4-Bromo-2-(trifluoromethyl)anilino]propanoic acid
CID 55133425
4-bromo-N-(2-butoxyethyl)-2-(trifluoromethyl)aniline
CID 55197332
Methyl 3-[4-bromo-2-(trifluoromethyl)anilino]butanoate
CID 60790642
3-[4-Bromo-2-(trifluoromethyl)anilino]butanoic acid
CID 60790643

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid (CID 103153667) is 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid is COC(CNc1ccc(Br)cc1C(F)(F)F)CC(=O)O.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
The InChIKey is ULVLMDZKTCPXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3/c1-20-8(5-11(18)19)6-17-10-3-2-7(13)4-9(10)12(14,15)16/h2-4,8,17H,5-6H2,1H3,(H,18,19).
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid?
4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid has a molecular weight of 356.14 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)anilino]-3-methoxybutanoic acid is sourced from PubChem (CID 103153667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).