2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol

C16H17BrFNO — CID 107572030

IUPAC2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol
SMILESCc1cc(NC(C)c2ccc(F)cc2O)cc(C)c1Br
InChIInChI=1S/C16H17BrFNO/c1-9-6-13(7-10(2)16(9)17)19-11(3)14-5-4-12(18)8-15(14)20/h4-8,11,19-20H,1-3H3
InChIKeyVVEVUGJIPCWQIR-UHFFFAOYSA-N
MW338.22 g/mol
LogP5.08
Rot. Bonds3

About 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol

2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol (PubChem CID 107572030) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol
PubChem CID107572030
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC Name2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol
SMILESCc1cc(NC(C)c2ccc(F)cc2O)cc(C)c1Br
InChIInChI=1S/C16H17BrFNO/c1-9-6-13(7-10(2)16(9)17)19-11(3)14-5-4-12(18)8-15(14)20/h4-8,11,19-20H,1-3H3
InChIKeyVVEVUGJIPCWQIR-UHFFFAOYSA-N
XLogP5.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 55.08
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

2-[1-(3-bromo-5-methoxyanilino)ethyl]-5-fluorophenol
CID 82857306
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071
5-fluoro-2-[1-(4-iodoanilino)ethyl]phenol
CID 63065839
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
5-fluoro-2-[1-[4-(trifluoromethyl)anilino]ethyl]phenol
CID 63065466
5-fluoro-2-[1-(thiophen-3-ylamino)ethyl]phenol
CID 66352112
3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2,6-dimethylphenol
CID 63064990
5-fluoro-2-[1-(3-methoxyanilino)ethyl]phenol
CID 55146491
4-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]benzenesulfonamide
CID 63066353
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-[1-(4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63066351
5-[1-(2,4-difluorophenyl)ethylamino]-2-methylphenol
CID 107700745

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol (CID 107572030) is 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol is Cc1cc(NC(C)c2ccc(F)cc2O)cc(C)c1Br.
What is the InChIKey of 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol?
The InChIKey is VVEVUGJIPCWQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-9-6-13(7-10(2)16(9)17)19-11(3)14-5-4-12(18)8-15(14)20/h4-8,11,19-20H,1-3H3.
What are the key properties of 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol?
2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol has a molecular weight of 338.22 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3,5-dimethylanilino)ethyl]-5-fluorophenol is sourced from PubChem (CID 107572030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).