2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol

C12H11BrFNOS — CID 113356869

IUPAC2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNCc1ccc(Br)s1
InChIInChI=1S/C12H11BrFNOS/c13-12-4-2-10(17-12)7-15-6-8-5-9(14)1-3-11(8)16/h1-5,15-16H,6-7H2
InChIKeyFVLUVFBIQZTCJA-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.65
Rot. Bonds4

About 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol

2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol (PubChem CID 113356869) has the molecular formula C12H11BrFNOS and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol
PubChem CID113356869
Molecular FormulaC12H11BrFNOS
Molecular Weight316.20 g/mol
Exact Mass314.97
IUPAC Name2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CNCc1ccc(Br)s1
InChIInChI=1S/C12H11BrFNOS/c13-12-4-2-10(17-12)7-15-6-8-5-9(14)1-3-11(8)16/h1-5,15-16H,6-7H2
InChIKeyFVLUVFBIQZTCJA-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)methanamine
CID 54900023
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
4-fluoro-2-[(1,3-thiazol-5-ylmethylamino)methyl]phenol
CID 104589056
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43114066
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
4-fluoro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 91811726
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433
4-[[(5-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60744040
N-[(5-bromothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 60744264
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-fluoroaniline
CID 28938849
N-[(2,5-difluorophenyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 60957947
1-(5-bromothiophen-2-yl)-N-[(2,5-dimethylfuran-3-yl)methyl]methanamine
CID 115627577

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol (CID 113356869) is 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol is Oc1ccc(F)cc1CNCc1ccc(Br)s1.
What is the InChIKey of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol?
The InChIKey is FVLUVFBIQZTCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNOS/c13-12-4-2-10(17-12)7-15-6-8-5-9(14)1-3-11(8)16/h1-5,15-16H,6-7H2.
What are the key properties of 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol?
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol has a molecular weight of 316.20 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-2-yl)methylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 113356869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).