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

C10H8FN3O2S — CID 61283867

IUPAC3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1nccs1
InChIInChI=1S/C10H8FN3O2S/c11-7-2-1-3-8(10(7)14(15)16)13-6-9-12-4-5-17-9/h1-5,13H,6H2
InChIKeyTVGSHMNBNCAAJA-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.80
Rot. Bonds4

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

3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 61283867) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID61283867
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(F)cccc1NCc1nccs1
InChIInChI=1S/C10H8FN3O2S/c11-7-2-1-3-8(10(7)14(15)16)13-6-9-12-4-5-17-9/h1-5,13H,6H2
InChIKeyTVGSHMNBNCAAJA-UHFFFAOYSA-N
XLogP2.80
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.80
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-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline (CID 61283867) is 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is O=[N+]([O-])c1c(F)cccc1NCc1nccs1.
What is the InChIKey of 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is TVGSHMNBNCAAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-7-2-1-3-8(10(7)14(15)16)13-6-9-12-4-5-17-9/h1-5,13H,6H2.
What are the key properties of 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline?
3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 253.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 61283867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).