4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol

C9H11BrFNO2 — CID 117414379

IUPAC4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCCc1c(O)c(O)cc(F)c1Br
InChIInChI=1S/C9H11BrFNO2/c1-12-3-2-5-8(10)6(11)4-7(13)9(5)14/h4,12-14H,2-3H2,1H3
InChIKeyLJPNKNCCCOWDHH-UHFFFAOYSA-N
MW264.09 g/mol
LogP1.76
Rot. Bonds3

About 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol

4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 117414379) has the molecular formula C9H11BrFNO2 and a molecular weight of 264.09 g/mol. Its IUPAC name is 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID117414379
Molecular FormulaC9H11BrFNO2
Molecular Weight264.09 g/mol
Exact Mass263.00
IUPAC Name4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNCCc1c(O)c(O)cc(F)c1Br
InChIInChI=1S/C9H11BrFNO2/c1-12-3-2-5-8(10)6(11)4-7(13)9(5)14/h4,12-14H,2-3H2,1H3
InChIKeyLJPNKNCCCOWDHH-UHFFFAOYSA-N
XLogP1.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4,5-trifluoro-3-[2-(methylamino)ethyl]phenol
CID 117293116
2-bromo-3,5-dimethyl-6-[2-(methylamino)ethyl]phenol
CID 84709440
3,4,6-trifluoro-2-[2-(methylamino)ethyl]phenol
CID 117293117
6-fluoro-3-methyl-2-[2-(methylamino)ethyl]phenol
CID 84659094
3-fluoro-4-methyl-2-[2-(methylamino)ethyl]phenol
CID 84659080
2-bromo-4-fluoro-6-[2-(methylamino)ethyl]phenol
CID 83900216
3-bromo-5-chloro-2-[2-(methylamino)ethyl]phenol
CID 84807446
3-bromo-6-methyl-2-[2-(methylamino)ethyl]phenol
CID 84802437
3-chloro-4-fluoro-6-methoxy-2-[2-(methylamino)ethyl]phenol
CID 117339653
ethane;2-fluoro-4-[2-(methylamino)ethyl]phenol
CID 155581862
2-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 117441638
5-fluoro-2-[2-(methylamino)ethyl]-4-nitrophenol
CID 117305133

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol (CID 117414379) is 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol is CNCCc1c(O)c(O)cc(F)c1Br.
What is the InChIKey of 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is LJPNKNCCCOWDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO2/c1-12-3-2-5-8(10)6(11)4-7(13)9(5)14/h4,12-14H,2-3H2,1H3.
What are the key properties of 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol?
4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 264.09 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-3-[2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 117414379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).