2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

C11H9F2N3O2S — CID 55175805

IUPAC2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCCc1nccs1
InChIInChI=1S/C11H9F2N3O2S/c12-7-1-2-8(16(17)18)11(10(7)13)15-4-3-9-14-5-6-19-9/h1-2,5-6,15H,3-4H2
InChIKeyBTHRIXYHJVMVRA-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.98
Rot. Bonds5

About 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline

2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 55175805) has the molecular formula C11H9F2N3O2S and a molecular weight of 285.27 g/mol. Its IUPAC name is 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID55175805
Molecular FormulaC11H9F2N3O2S
Molecular Weight285.27 g/mol
Exact Mass285.04
IUPAC Name2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCCc1nccs1
InChIInChI=1S/C11H9F2N3O2S/c12-7-1-2-8(16(17)18)11(10(7)13)15-4-3-9-14-5-6-19-9/h1-2,5-6,15H,3-4H2
InChIKeyBTHRIXYHJVMVRA-UHFFFAOYSA-N
XLogP2.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline (CID 55175805) is 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is O=[N+]([O-])c1ccc(F)c(F)c1NCCc1nccs1.
What is the InChIKey of 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is BTHRIXYHJVMVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2S/c12-7-1-2-8(16(17)18)11(10(7)13)15-4-3-9-14-5-6-19-9/h1-2,5-6,15H,3-4H2.
What are the key properties of 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline?
2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 285.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 55175805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).