4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol

C16H16BrF2NO — CID 103584719

IUPAC4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol
SMILESCCC(Nc1cc(F)c(C)cc1F)c1cc(Br)ccc1O
InChIInChI=1S/C16H16BrF2NO/c1-3-14(11-7-10(17)4-5-16(11)21)20-15-8-12(18)9(2)6-13(15)19/h4-8,14,20-21H,3H2,1-2H3
InChIKeyIGGNKSJOUGTTRX-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.30
Rot. Bonds4

About 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol

4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol (PubChem CID 103584719) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol
PubChem CID103584719
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC Name4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol
SMILESCCC(Nc1cc(F)c(C)cc1F)c1cc(Br)ccc1O
InChIInChI=1S/C16H16BrF2NO/c1-3-14(11-7-10(17)4-5-16(11)21)20-15-8-12(18)9(2)6-13(15)19/h4-8,14,20-21H,3H2,1-2H3
InChIKeyIGGNKSJOUGTTRX-UHFFFAOYSA-N
XLogP5.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.21
LogP ≤ 55.30
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
4-bromo-2-[1-(2-fluoro-5-methylanilino)propyl]phenol
CID 43122763
4-bromo-2-[1-(2,4-difluoroanilino)propyl]phenol
CID 43110575
2-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192631
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
N-[1-(2,4-dichlorophenyl)propyl]-2,5-difluoro-4-methylaniline
CID 103585203
4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol
CID 63448408
4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
CID 63425315
4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol
CID 43678012
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol (CID 103584719) is 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol is CCC(Nc1cc(F)c(C)cc1F)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol?
The InChIKey is IGGNKSJOUGTTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-3-14(11-7-10(17)4-5-16(11)21)20-15-8-12(18)9(2)6-13(15)19/h4-8,14,20-21H,3H2,1-2H3.
What are the key properties of 4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol?
4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol has a molecular weight of 356.21 g/mol, XLogP of 5.30, 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-(2,5-difluoro-4-methylanilino)propyl]phenol is sourced from PubChem (CID 103584719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).