3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

C10H7F2N3O2S — CID 113325517

IUPAC3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCc1nccs1
InChIInChI=1S/C10H7F2N3O2S/c11-6-3-7(12)10(15(16)17)8(4-6)14-5-9-13-1-2-18-9/h1-4,14H,5H2
InChIKeyIYQCYTGHRHALRX-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.94
Rot. Bonds4

About 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline

3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 113325517) has the molecular formula C10H7F2N3O2S and a molecular weight of 271.25 g/mol. Its IUPAC name is 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID113325517
Molecular FormulaC10H7F2N3O2S
Molecular Weight271.25 g/mol
Exact Mass271.02
IUPAC Name3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cc(F)cc1NCc1nccs1
InChIInChI=1S/C10H7F2N3O2S/c11-6-3-7(12)10(15(16)17)8(4-6)14-5-9-13-1-2-18-9/h1-4,14H,5H2
InChIKeyIYQCYTGHRHALRX-UHFFFAOYSA-N
XLogP2.94
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.94
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 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (CID 113325517) is 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is O=[N+]([O-])c1c(F)cc(F)cc1NCc1nccs1.
What is the InChIKey of 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is IYQCYTGHRHALRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2N3O2S/c11-6-3-7(12)10(15(16)17)8(4-6)14-5-9-13-1-2-18-9/h1-4,14H,5H2.
What are the key properties of 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 271.25 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 113325517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).