5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine

C13H14FN3O3S — CID 79761045

IUPAC5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(COc2ccc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H14FN3O3S/c1-2-5-15-13-16-7-10(21-13)8-20-12-4-3-9(14)6-11(12)17(18)19/h3-4,6-7H,2,5,8H2,1H3,(H,15,16)
InChIKeyXZBZPZGLNAIEOG-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.59
Rot. Bonds7

About 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine

5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 79761045) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
PubChem CID79761045
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(COc2ccc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H14FN3O3S/c1-2-5-15-13-16-7-10(21-13)8-20-12-4-3-9(14)6-11(12)17(18)19/h3-4,6-7H,2,5,8H2,1H3,(H,15,16)
InChIKeyXZBZPZGLNAIEOG-UHFFFAOYSA-N
XLogP3.59
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine (CID 79761045) is 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(COc2ccc(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is XZBZPZGLNAIEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-2-5-15-13-16-7-10(21-13)8-20-12-4-3-9(14)6-11(12)17(18)19/h3-4,6-7H,2,5,8H2,1H3,(H,15,16).
What are the key properties of 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine?
5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 311.34 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79761045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).