4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol

C15H14BrF2NO — CID 43110575

IUPAC4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol
SMILESCCC(Nc1ccc(F)cc1F)c1cc(Br)ccc1O
InChIInChI=1S/C15H14BrF2NO/c1-2-13(11-7-9(16)3-6-15(11)20)19-14-5-4-10(17)8-12(14)18/h3-8,13,19-20H,2H2,1H3
InChIKeyMIBOLAWRNFBOCR-UHFFFAOYSA-N
MW342.18 g/mol
LogP5.00
Rot. Bonds4

About 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol

4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol (PubChem CID 43110575) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol
PubChem CID43110575
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol
SMILESCCC(Nc1ccc(F)cc1F)c1cc(Br)ccc1O
InChIInChI=1S/C15H14BrF2NO/c1-2-13(11-7-9(16)3-6-15(11)20)19-14-5-4-10(17)8-12(14)18/h3-8,13,19-20H,2H2,1H3
InChIKeyMIBOLAWRNFBOCR-UHFFFAOYSA-N
XLogP5.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 55.00
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-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358
2-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192631
4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol
CID 103584719
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-bromo-2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122763
4-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192625
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
2,4-difluoro-N-[1-(4-fluorophenyl)propyl]aniline
CID 43095155
4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
CID 43123237
4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
CID 63425315
4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol
CID 43678012

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol (CID 43110575) is 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol is CCC(Nc1ccc(F)cc1F)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol?
The InChIKey is MIBOLAWRNFBOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-2-13(11-7-9(16)3-6-15(11)20)19-14-5-4-10(17)8-12(14)18/h3-8,13,19-20H,2H2,1H3.
What are the key properties of 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol?
4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol has a molecular weight of 342.18 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol is sourced from PubChem (CID 43110575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).