2-(2-aminoethyl)-4-bromo-3,6-difluorophenol

C8H8BrF2NO — CID 117383018

IUPAC2-(2-aminoethyl)-4-bromo-3,6-difluorophenol
SMILESNCCc1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C8H8BrF2NO/c9-5-3-6(10)8(13)4(1-2-12)7(5)11/h3,13H,1-2,12H2
InChIKeyDSQWFIDXXHBUEX-UHFFFAOYSA-N
MW252.06 g/mol
LogP1.93
Rot. Bonds2

About 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol

2-(2-aminoethyl)-4-bromo-3,6-difluorophenol (PubChem CID 117383018) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-bromo-3,6-difluorophenol
PubChem CID117383018
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name2-(2-aminoethyl)-4-bromo-3,6-difluorophenol
SMILESNCCc1c(O)c(F)cc(Br)c1F
InChIInChI=1S/C8H8BrF2NO/c9-5-3-6(10)8(13)4(1-2-12)7(5)11/h3,13H,1-2,12H2
InChIKeyDSQWFIDXXHBUEX-UHFFFAOYSA-N
XLogP1.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-aminoethyl)-5-bromo-4-fluorobenzene-1,2-diol
CID 117378174
2-(3-aminopropyl)-6-bromo-3,4-difluorophenol
CID 83902395
6-(2-aminoethyl)-4-bromo-2,3-difluorophenol
CID 83900500
2-(3-aminopropyl)-6-bromo-3-fluoro-4-methylphenol
CID 84806983
3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
CID 117445578
6-bromo-3,4-difluoro-2-(3-hydroxypropyl)phenol
CID 117420933
4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
CID 117115711
2-(2-aminoethyl)-6-chloro-3,4-difluorophenol
CID 83883525
2-(2-amino-1-hydroxyethyl)-4-bromo-3,6-difluorophenol
CID 117423608
2-(aminomethyl)-6-bromo-4-fluoro-3-methylphenol
CID 84697319
1,4-dibromo-3,5-difluoro-2-(fluoromethyl)benzene
CID 118836051
4-(3-aminopropyl)-6-bromo-2,3-difluorophenol
CID 117419034

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol?
The IUPAC name of 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol (CID 117383018) is 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol.
What is the SMILES notation for 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol?
The canonical SMILES for 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol is NCCc1c(O)c(F)cc(Br)c1F.
What is the InChIKey of 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol?
The InChIKey is DSQWFIDXXHBUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF2NO/c9-5-3-6(10)8(13)4(1-2-12)7(5)11/h3,13H,1-2,12H2.
What are the key properties of 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol?
2-(2-aminoethyl)-4-bromo-3,6-difluorophenol has a molecular weight of 252.06 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-bromo-3,6-difluorophenol is sourced from PubChem (CID 117383018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).