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

C14H11BrCl2FNO — CID 107787782

IUPAC2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc(F)cc1O
InChIInChI=1S/C14H11BrCl2FNO/c1-7(9-3-2-8(18)6-12(9)20)19-11-5-4-10(15)13(16)14(11)17/h2-7,19-20H,1H3
InChIKeyVXCYBQYRMGNOKJ-UHFFFAOYSA-N
MW379.06 g/mol
LogP5.77
Rot. Bonds3

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

2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol (PubChem CID 107787782) has the molecular formula C14H11BrCl2FNO and a molecular weight of 379.06 g/mol. Its IUPAC name is 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol
PubChem CID107787782
Molecular FormulaC14H11BrCl2FNO
Molecular Weight379.06 g/mol
Exact Mass376.94
IUPAC Name2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc(F)cc1O
InChIInChI=1S/C14H11BrCl2FNO/c1-7(9-3-2-8(18)6-12(9)20)19-11-5-4-10(15)13(16)14(11)17/h2-7,19-20H,1H3
InChIKeyVXCYBQYRMGNOKJ-UHFFFAOYSA-N
XLogP5.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.06
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
2-[1-(2-chloro-4-methylanilino)ethyl]-5-fluorophenol
CID 63064776
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
4-bromo-2,3-dichloro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107787865
5-fluoro-2-[1-(4-fluoro-2-methoxyanilino)ethyl]phenol
CID 63069226
2-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoroaniline
CID 107633412
3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-2,6-dimethylphenol
CID 63064990
4-bromo-2,3-dichloro-N-[1-(5-fluoro-2-pyridinyl)ethyl]aniline
CID 107787554
2-[1-(2-ethoxy-4-fluoroanilino)ethyl]-5-fluorophenol
CID 63064811
2-[1-(3-chloro-5-fluoroanilino)ethyl]-5-fluorophenol
CID 104584071

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol (CID 107787782) is 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol is CC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol?
The InChIKey is VXCYBQYRMGNOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2FNO/c1-7(9-3-2-8(18)6-12(9)20)19-11-5-4-10(15)13(16)14(11)17/h2-7,19-20H,1H3.
What are the key properties of 2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol?
2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol has a molecular weight of 379.06 g/mol, XLogP of 5.77, 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-2,3-dichloroanilino)ethyl]-5-fluorophenol is sourced from PubChem (CID 107787782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).