2-[(4-bromo-2,6-difluoroanilino)methyl]phenol

C13H10BrF2NO — CID 65468718

IUPAC2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
SMILESOc1ccccc1CNc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H10BrF2NO/c14-9-5-10(15)13(11(16)6-9)17-7-8-3-1-2-4-12(8)18/h1-6,17-18H,7H2
InChIKeyREEPEKCSNAORMB-UHFFFAOYSA-N
MW314.13 g/mol
LogP4.05
Rot. Bonds3

About 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol

2-[(4-bromo-2,6-difluoroanilino)methyl]phenol (PubChem CID 65468718) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
PubChem CID65468718
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name2-[(4-bromo-2,6-difluoroanilino)methyl]phenol
SMILESOc1ccccc1CNc1c(F)cc(Br)cc1F
InChIInChI=1S/C13H10BrF2NO/c14-9-5-10(15)13(11(16)6-9)17-7-8-3-1-2-4-12(8)18/h1-6,17-18H,7H2
InChIKeyREEPEKCSNAORMB-UHFFFAOYSA-N
XLogP4.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
CID 65468517
2-[(2,4,6-tribromoanilino)methyl]phenol
CID 28991854
4-bromo-N-[(2,3-difluorophenyl)methyl]-2,6-difluoroaniline
CID 65469109
4-bromo-2,6-difluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 65468894
N-benzyl-4-bromo-2,6-difluoroaniline
CID 65469115
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 114487594
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65467746
4-bromo-N-[(2-bromo-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469956
2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
CID 44657879
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,6-difluoroaniline
CID 66155639
N-[(4-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 43093210
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2,6-difluoroaniline
CID 65469947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol?
The IUPAC name of 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol (CID 65468718) is 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol.
What is the SMILES notation for 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol?
The canonical SMILES for 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol is Oc1ccccc1CNc1c(F)cc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol?
The InChIKey is REEPEKCSNAORMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-9-5-10(15)13(11(16)6-9)17-7-8-3-1-2-4-12(8)18/h1-6,17-18H,7H2.
What are the key properties of 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol?
2-[(4-bromo-2,6-difluoroanilino)methyl]phenol has a molecular weight of 314.13 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-difluoroanilino)methyl]phenol is sourced from PubChem (CID 65468718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).