2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol

C13H9BrF3NO — CID 63045152

IUPAC2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol
SMILESOc1ccc(CNc2ccc(F)c(F)c2F)cc1Br
InChIInChI=1S/C13H9BrF3NO/c14-8-5-7(1-4-11(8)19)6-18-10-3-2-9(15)12(16)13(10)17/h1-5,18-19H,6H2
InChIKeyIZFGSFOTKCETEJ-UHFFFAOYSA-N
MW332.12 g/mol
LogP4.18
Rot. Bonds3

About 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol

2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol (PubChem CID 63045152) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol
PubChem CID63045152
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol
SMILESOc1ccc(CNc2ccc(F)c(F)c2F)cc1Br
InChIInChI=1S/C13H9BrF3NO/c14-8-5-7(1-4-11(8)19)6-18-10-3-2-9(15)12(16)13(10)17/h1-5,18-19H,6H2
InChIKeyIZFGSFOTKCETEJ-UHFFFAOYSA-N
XLogP4.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.12
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(2,5-difluoroanilino)methyl]phenol
CID 63045325
2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol
CID 107643664
2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
CID 79769373
2-bromo-4-[(2-ethoxy-4-fluoroanilino)methyl]phenol
CID 63047094
N-[(3,4-dichlorophenyl)methyl]-2,3,4-trifluoroaniline
CID 28546142
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
N-[(3-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 79710749
2-bromo-4-[(5-bromo-2-methylanilino)methyl]phenol
CID 60960746
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 82707996
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903
2-bromo-4-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 63046068
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol (CID 63045152) is 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol is Oc1ccc(CNc2ccc(F)c(F)c2F)cc1Br.
What is the InChIKey of 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol?
The InChIKey is IZFGSFOTKCETEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c14-8-5-7(1-4-11(8)19)6-18-10-3-2-9(15)12(16)13(10)17/h1-5,18-19H,6H2.
What are the key properties of 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol?
2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol has a molecular weight of 332.12 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol is sourced from PubChem (CID 63045152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).