4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid

C10H8BrClF3NO2 — CID 117116040

IUPAC4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1c(F)c(F)c(Br)c(F)c1Cl
InChIInChI=1S/C10H8BrClF3NO2/c11-6-9(14)7(12)5(8(13)10(6)15)3(16)1-2-4(17)18/h3H,1-2,16H2,(H,17,18)
InChIKeyHWDQJQZCXZCSHY-UHFFFAOYSA-N
MW346.53 g/mol
LogP3.38
Rot. Bonds4

About 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid

4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid (PubChem CID 117116040) has the molecular formula C10H8BrClF3NO2 and a molecular weight of 346.53 g/mol. Its IUPAC name is 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid
PubChem CID117116040
Molecular FormulaC10H8BrClF3NO2
Molecular Weight346.53 g/mol
Exact Mass344.94
IUPAC Name4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1c(F)c(F)c(Br)c(F)c1Cl
InChIInChI=1S/C10H8BrClF3NO2/c11-6-9(14)7(12)5(8(13)10(6)15)3(16)1-2-4(17)18/h3H,1-2,16H2,(H,17,18)
InChIKeyHWDQJQZCXZCSHY-UHFFFAOYSA-N
XLogP3.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid (CID 117116040) is 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid is NC(CCC(=O)O)c1c(F)c(F)c(Br)c(F)c1Cl.
What is the InChIKey of 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid?
The InChIKey is HWDQJQZCXZCSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF3NO2/c11-6-9(14)7(12)5(8(13)10(6)15)3(16)1-2-4(17)18/h3H,1-2,16H2,(H,17,18).
What are the key properties of 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid?
4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid has a molecular weight of 346.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-bromo-2-chloro-3,5,6-trifluorophenyl)butanoic acid is sourced from PubChem (CID 117116040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).