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

C12H11ClFNOS — CID 113239712

IUPAC4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol
SMILESOc1ccc(CNCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C12H11ClFNOS/c13-12-4-2-9(17-12)7-15-6-8-1-3-11(16)10(14)5-8/h1-5,15-16H,6-7H2
InChIKeyDBDUGPURHKDXBR-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.54
Rot. Bonds4

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

4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol (PubChem CID 113239712) has the molecular formula C12H11ClFNOS and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol
PubChem CID113239712
Molecular FormulaC12H11ClFNOS
Molecular Weight271.74 g/mol
Exact Mass271.02
IUPAC Name4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol
SMILESOc1ccc(CNCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C12H11ClFNOS/c13-12-4-2-9(17-12)7-15-6-8-1-3-11(16)10(14)5-8/h1-5,15-16H,6-7H2
InChIKeyDBDUGPURHKDXBR-UHFFFAOYSA-N
XLogP3.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol (CID 113239712) is 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol is Oc1ccc(CNCc2ccc(Cl)s2)cc1F.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol?
The InChIKey is DBDUGPURHKDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNOS/c13-12-4-2-9(17-12)7-15-6-8-1-3-11(16)10(14)5-8/h1-5,15-16H,6-7H2.
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol?
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol has a molecular weight of 271.74 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-2-fluorophenol is sourced from PubChem (CID 113239712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).