3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid

C14H11BrF3NO3 — CID 170872796

IUPAC3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C14H11BrF3NO3/c15-7-1-2-8(9(5-7)14(16,17)18)11-3-4-12(22-11)10(19)6-13(20)21/h1-5,10H,6,19H2,(H,20,21)
InChIKeyUFDIJDVQJMQXDP-UHFFFAOYSA-N
MW378.14 g/mol
LogP4.20
Rot. Bonds4

About 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid

3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid (PubChem CID 170872796) has the molecular formula C14H11BrF3NO3 and a molecular weight of 378.14 g/mol. Its IUPAC name is 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid
PubChem CID170872796
Molecular FormulaC14H11BrF3NO3
Molecular Weight378.14 g/mol
Exact Mass376.99
IUPAC Name3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C14H11BrF3NO3/c15-7-1-2-8(9(5-7)14(16,17)18)11-3-4-12(22-11)10(19)6-13(20)21/h1-5,10H,6,19H2,(H,20,21)
InChIKeyUFDIJDVQJMQXDP-UHFFFAOYSA-N
XLogP4.20
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.14
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]ethanol
CID 62498917
5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 50882489
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propan-1-ol
CID 62633836
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]ethanone
CID 55084047
methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170871893
3-amino-3-(5-bromofuran-2-yl)propanoic acid
CID 24706376
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813630
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
2-amino-2-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 107333439
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid (CID 170872796) is 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid is NC(CC(=O)O)c1ccc(-c2ccc(Br)cc2C(F)(F)F)o1.
What is the InChIKey of 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid?
The InChIKey is UFDIJDVQJMQXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO3/c15-7-1-2-8(9(5-7)14(16,17)18)11-3-4-12(22-11)10(19)6-13(20)21/h1-5,10H,6,19H2,(H,20,21).
What are the key properties of 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid?
3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid has a molecular weight of 378.14 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]propanoic acid is sourced from PubChem (CID 170872796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).