2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol

C13H8BrF4NO — CID 107643664

IUPAC2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol
SMILESOc1ccc(CNc2c(F)c(F)cc(F)c2F)cc1Br
InChIInChI=1S/C13H8BrF4NO/c14-7-3-6(1-2-10(7)20)5-19-13-11(17)8(15)4-9(16)12(13)18/h1-4,19-20H,5H2
InChIKeyPBEOYNBZNKCHNB-UHFFFAOYSA-N
MW350.11 g/mol
LogP4.32
Rot. Bonds3

About 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol

2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol (PubChem CID 107643664) has the molecular formula C13H8BrF4NO and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol
PubChem CID107643664
Molecular FormulaC13H8BrF4NO
Molecular Weight350.11 g/mol
Exact Mass348.97
IUPAC Name2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol
SMILESOc1ccc(CNc2c(F)c(F)cc(F)c2F)cc1Br
InChIInChI=1S/C13H8BrF4NO/c14-7-3-6(1-2-10(7)20)5-19-13-11(17)8(15)4-9(16)12(13)18/h1-4,19-20H,5H2
InChIKeyPBEOYNBZNKCHNB-UHFFFAOYSA-N
XLogP4.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.11
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(2,3,4-trifluoroanilino)methyl]phenol
CID 63045152
2-bromo-4-[(2,5-difluoroanilino)methyl]phenol
CID 63045325
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
2,3,5,6-tetrafluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 107643878
2,3,5,6-tetrafluoro-N-[(4-iodophenyl)methyl]aniline
CID 107644269
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
2-bromo-4-[(4-fluoro-2-iodoanilino)methyl]phenol
CID 79769373
N-[[4-(difluoromethyl)phenyl]methyl]-2,3,5,6-tetrafluoroaniline
CID 107643770
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
2-bromo-4-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 63046192
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818051
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol (CID 107643664) is 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol is Oc1ccc(CNc2c(F)c(F)cc(F)c2F)cc1Br.
What is the InChIKey of 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol?
The InChIKey is PBEOYNBZNKCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF4NO/c14-7-3-6(1-2-10(7)20)5-19-13-11(17)8(15)4-9(16)12(13)18/h1-4,19-20H,5H2.
What are the key properties of 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol?
2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol has a molecular weight of 350.11 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,3,5,6-tetrafluoroanilino)methyl]phenol is sourced from PubChem (CID 107643664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).