1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol

C9H9BrF3NO2 — CID 174663933

IUPAC1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol
SMILESCOc1c(Br)ccc(C(O)C(F)(F)F)c1N
InChIInChI=1S/C9H9BrF3NO2/c1-16-7-5(10)3-2-4(6(7)14)8(15)9(11,12)13/h2-3,8,15H,14H2,1H3
InChIKeyZVAWMUNEVMSALB-UHFFFAOYSA-N
MW300.07 g/mol
LogP2.64
Rot. Bonds2

About 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol

1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol (PubChem CID 174663933) has the molecular formula C9H9BrF3NO2 and a molecular weight of 300.07 g/mol. Its IUPAC name is 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol
PubChem CID174663933
Molecular FormulaC9H9BrF3NO2
Molecular Weight300.07 g/mol
Exact Mass298.98
IUPAC Name1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol
SMILESCOc1c(Br)ccc(C(O)C(F)(F)F)c1N
InChIInChI=1S/C9H9BrF3NO2/c1-16-7-5(10)3-2-4(6(7)14)8(15)9(11,12)13/h2-3,8,15H,14H2,1H3
InChIKeyZVAWMUNEVMSALB-UHFFFAOYSA-N
XLogP2.64
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol (CID 174663933) is 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol is COc1c(Br)ccc(C(O)C(F)(F)F)c1N.
What is the InChIKey of 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol?
The InChIKey is ZVAWMUNEVMSALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2/c1-16-7-5(10)3-2-4(6(7)14)8(15)9(11,12)13/h2-3,8,15H,14H2,1H3.
What are the key properties of 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol?
1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol has a molecular weight of 300.07 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromo-3-methoxyphenyl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 174663933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).