4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid

C11H11BrF3NO2 — CID 117116026

IUPAC4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO2/c12-8-4-6(9(16)1-2-10(17)18)3-7(5-8)11(13,14)15/h3-5,9H,1-2,16H2,(H,17,18)
InChIKeyIJTIAAWDJFUONC-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.33
Rot. Bonds4

About 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid

4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117116026) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117116026
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Name4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO2/c12-8-4-6(9(16)1-2-10(17)18)3-7(5-8)11(13,14)15/h3-5,9H,1-2,16H2,(H,17,18)
InChIKeyIJTIAAWDJFUONC-UHFFFAOYSA-N
XLogP3.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117443815
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226710
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171226723
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
4-amino-4-(5-bromo-3-pyridinyl)butanoic acid
CID 84709705
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid (CID 117116026) is 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid is NC(CCC(=O)O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is IJTIAAWDJFUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c12-8-4-6(9(16)1-2-10(17)18)3-7(5-8)11(13,14)15/h3-5,9H,1-2,16H2,(H,17,18).
What are the key properties of 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid?
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 326.11 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117116026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).