4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol

C13H12ClF2NOS — CID 103735245

IUPAC4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C13H12ClF2NOS/c14-12-2-1-9(19-12)3-4-17-7-8-5-10(15)13(18)11(16)6-8/h1-2,5-6,17-18H,3-4,7H2
InChIKeyJRUDSBNSYFAJDS-UHFFFAOYSA-N
MW303.76 g/mol
LogP3.72
Rot. Bonds5

About 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol

4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol (PubChem CID 103735245) has the molecular formula C13H12ClF2NOS and a molecular weight of 303.76 g/mol. Its IUPAC name is 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol
PubChem CID103735245
Molecular FormulaC13H12ClF2NOS
Molecular Weight303.76 g/mol
Exact Mass303.03
IUPAC Name4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCCc2ccc(Cl)s2)cc1F
InChIInChI=1S/C13H12ClF2NOS/c14-12-2-1-9(19-12)3-4-17-7-8-5-10(15)13(18)11(16)6-8/h1-2,5-6,17-18H,3-4,7H2
InChIKeyJRUDSBNSYFAJDS-UHFFFAOYSA-N
XLogP3.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.72
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]-2,6-difluorophenol?
The IUPAC name of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol (CID 103735245) is 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol is Oc1c(F)cc(CNCCc2ccc(Cl)s2)cc1F.
What is the InChIKey of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol?
The InChIKey is JRUDSBNSYFAJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NOS/c14-12-2-1-9(19-12)3-4-17-7-8-5-10(15)13(18)11(16)6-8/h1-2,5-6,17-18H,3-4,7H2.
What are the key properties of 4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol?
4-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-difluorophenol has a molecular weight of 303.76 g/mol, XLogP of 3.72, 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]-2,6-difluorophenol is sourced from PubChem (CID 103735245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).