2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole

C14H15FN2O3S — CID 39529268

IUPAC2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(COc2cc(F)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H15FN2O3S/c1-14(2,3)13-16-10(8-21-13)7-20-12-6-9(15)4-5-11(12)17(18)19/h4-6,8H,7H2,1-3H3
InChIKeyFOUJCPAUJOUEKE-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.07
Rot. Bonds4

About 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole

2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole (PubChem CID 39529268) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole
PubChem CID39529268
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Name2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole
SMILESCC(C)(C)c1nc(COc2cc(F)ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H15FN2O3S/c1-14(2,3)13-16-10(8-21-13)7-20-12-6-9(15)4-5-11(12)17(18)19/h4-6,8H,7H2,1-3H3
InChIKeyFOUJCPAUJOUEKE-UHFFFAOYSA-N
XLogP4.07
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
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-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole?
The IUPAC name of 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole (CID 39529268) is 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole.
What is the SMILES notation for 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole?
The canonical SMILES for 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole is CC(C)(C)c1nc(COc2cc(F)ccc2[N+](=O)[O-])cs1.
What is the InChIKey of 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole?
The InChIKey is FOUJCPAUJOUEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-14(2,3)13-16-10(8-21-13)7-20-12-6-9(15)4-5-11(12)17(18)19/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole?
2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole has a molecular weight of 310.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(5-fluoro-2-nitrophenoxy)methyl]-1,3-thiazole is sourced from PubChem (CID 39529268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).