2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol

C13H9BrF3NO — CID 62810492

IUPAC2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C13H9BrF3NO/c14-9-3-1-2-7(13(9)19)6-18-11-5-8(15)4-10(16)12(11)17/h1-5,18-19H,6H2
InChIKeyWQBUCUARSPRKPH-UHFFFAOYSA-N
MW332.12 g/mol
LogP4.18
Rot. Bonds3

About 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol

2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol (PubChem CID 62810492) has the molecular formula C13H9BrF3NO and a molecular weight of 332.12 g/mol. Its IUPAC name is 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol
PubChem CID62810492
Molecular FormulaC13H9BrF3NO
Molecular Weight332.12 g/mol
Exact Mass330.98
IUPAC Name2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol
SMILESOc1c(Br)cccc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C13H9BrF3NO/c14-9-3-1-2-7(13(9)19)6-18-11-5-8(15)4-10(16)12(11)17/h1-5,18-19H,6H2
InChIKeyWQBUCUARSPRKPH-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': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 112606802
2-bromo-6-[(3,5-difluoroanilino)methyl]phenol
CID 61389992
2-bromo-6-[(2-fluoro-5-methylanilino)methyl]phenol
CID 61390509
2,3,5-trifluoro-N-(naphthalen-1-ylmethyl)aniline
CID 63476657
N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 66161147
2-bromo-6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]phenol
CID 107610553
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779
2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
CID 102852747
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903
2-bromo-6-[(2,5-dimethylanilino)methyl]phenol
CID 61390137
2-bromo-6-[(4-bromo-2-methylanilino)methyl]phenol
CID 61390276

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol (CID 62810492) is 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol is Oc1c(Br)cccc1CNc1cc(F)cc(F)c1F.
What is the InChIKey of 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol?
The InChIKey is WQBUCUARSPRKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO/c14-9-3-1-2-7(13(9)19)6-18-11-5-8(15)4-10(16)12(11)17/h1-5,18-19H,6H2.
What are the key properties of 2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol?
2-bromo-6-[(2,3,5-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-6-[(2,3,5-trifluoroanilino)methyl]phenol is sourced from PubChem (CID 62810492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).