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

C13H13ClFNOS — CID 106041366

IUPAC4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol
SMILESOc1ccc(CNCCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C13H13ClFNOS/c14-13-4-2-10(18-13)5-6-16-8-9-1-3-12(17)11(15)7-9/h1-4,7,16-17H,5-6,8H2
InChIKeyDHCMGKROXPIKFU-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.58
Rot. Bonds5

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

4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol (PubChem CID 106041366) has the molecular formula C13H13ClFNOS and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol
PubChem CID106041366
Molecular FormulaC13H13ClFNOS
Molecular Weight285.77 g/mol
Exact Mass285.04
IUPAC Name4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol
SMILESOc1ccc(CNCCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C13H13ClFNOS/c14-13-4-2-10(18-13)5-6-16-8-9-1-3-12(17)11(15)7-9/h1-4,7,16-17H,5-6,8H2
InChIKeyDHCMGKROXPIKFU-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol?
The IUPAC name of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol (CID 106041366) is 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol.
What is the SMILES notation for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol?
The canonical SMILES for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol is Oc1ccc(CNCCc2ccc(Cl)s2)cc1F.
What is the InChIKey of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol?
The InChIKey is DHCMGKROXPIKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNOS/c14-13-4-2-10(18-13)5-6-16-8-9-1-3-12(17)11(15)7-9/h1-4,7,16-17H,5-6,8H2.
What are the key properties of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol?
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol has a molecular weight of 285.77 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2-fluorophenol is sourced from PubChem (CID 106041366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).