4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol

C14H13BrFNO2 — CID 61299654

IUPAC4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2cc(Br)ccc2F)c(O)c1
InChIInChI=1S/C14H13BrFNO2/c15-11-2-4-13(16)10(5-11)8-17-7-9-1-3-12(18)6-14(9)19/h1-6,17-19H,7-8H2
InChIKeyIVFNVIRMALCBPW-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.29
Rot. Bonds4

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

4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol (PubChem CID 61299654) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol
PubChem CID61299654
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Name4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2cc(Br)ccc2F)c(O)c1
InChIInChI=1S/C14H13BrFNO2/c15-11-2-4-13(16)10(5-11)8-17-7-9-1-3-12(18)6-14(9)19/h1-6,17-19H,7-8H2
InChIKeyIVFNVIRMALCBPW-UHFFFAOYSA-N
XLogP3.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324955
1-(5-bromo-2-fluorophenyl)-N-(hydrazinylmethyl)methanamine
CID 115260847
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]aniline
CID 66418834
4-[(4-bromo-2,6-difluoroanilino)methyl]benzene-1,3-diol
CID 65468517
4-[[(4-bromothiophen-2-yl)methylamino]methyl]benzene-1,3-diol
CID 63378742
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-difluorophenyl)methanamine
CID 61301397
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
1-(5-bromo-2-fluorophenyl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 55193888
1-(5-bromo-2-fluorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 63453864

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol (CID 61299654) is 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol is Oc1ccc(CNCc2cc(Br)ccc2F)c(O)c1.
What is the InChIKey of 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol?
The InChIKey is IVFNVIRMALCBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c15-11-2-4-13(16)10(5-11)8-17-7-9-1-3-12(18)6-14(9)19/h1-6,17-19H,7-8H2.
What are the key properties of 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol?
4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol has a molecular weight of 326.17 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 61299654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).