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

C13H10BrF2NO — CID 5015956

IUPAC4-bromo-2-[(3,4-difluoroanilino)methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17-18H,7H2
InChIKeyVCMUWBJPUKMXJN-UHFFFAOYSA-N
MW314.13 g/mol
LogP4.05
Rot. Bonds3

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

4-bromo-2-[(3,4-difluoroanilino)methyl]phenol (PubChem CID 5015956) has the molecular formula C13H10BrF2NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(3,4-difluoroanilino)methyl]phenol
PubChem CID5015956
Molecular FormulaC13H10BrF2NO
Molecular Weight314.13 g/mol
Exact Mass312.99
IUPAC Name4-bromo-2-[(3,4-difluoroanilino)methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccc(F)c(F)c1
InChIInChI=1S/C13H10BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17-18H,7H2
InChIKeyVCMUWBJPUKMXJN-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol (CID 5015956) is 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol is Oc1ccc(Br)cc1CNc1ccc(F)c(F)c1.
What is the InChIKey of 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol?
The InChIKey is VCMUWBJPUKMXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17-18H,7H2.
What are the key properties of 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol?
4-bromo-2-[(3,4-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 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol is sourced from PubChem (CID 5015956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).