2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol

C11H9F2NOS — CID 131419689

IUPAC2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol
SMILESN[C@H](c1cccs1)c1c(O)cc(F)cc1F
InChIInChI=1S/C11H9F2NOS/c12-6-4-7(13)10(8(15)5-6)11(14)9-2-1-3-16-9/h1-5,11,15H,14H2/t11-/m1/s1
InChIKeyPIVQJXWCSZIIHQ-LLVKDONJSA-N
MW241.26 g/mol
LogP2.78
Rot. Bonds2

About 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol

2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol (PubChem CID 131419689) has the molecular formula C11H9F2NOS and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol.

Molecular Properties

Compound Name2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol
PubChem CID131419689
Molecular FormulaC11H9F2NOS
Molecular Weight241.26 g/mol
Exact Mass241.04
IUPAC Name2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol
SMILESN[C@H](c1cccs1)c1c(O)cc(F)cc1F
InChIInChI=1S/C11H9F2NOS/c12-6-4-7(13)10(8(15)5-6)11(14)9-2-1-3-16-9/h1-5,11,15H,14H2/t11-/m1/s1
InChIKeyPIVQJXWCSZIIHQ-LLVKDONJSA-N
XLogP2.78
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol?
The IUPAC name of 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol (CID 131419689) is 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol.
What is the SMILES notation for 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol?
The canonical SMILES for 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol is N[C@H](c1cccs1)c1c(O)cc(F)cc1F.
What is the InChIKey of 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol?
The InChIKey is PIVQJXWCSZIIHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H9F2NOS/c12-6-4-7(13)10(8(15)5-6)11(14)9-2-1-3-16-9/h1-5,11,15H,14H2/t11-/m1/s1.
What are the key properties of 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol?
2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol has a molecular weight of 241.26 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(thiophen-2-yl)methyl]-3,5-difluorophenol is sourced from PubChem (CID 131419689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).