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

C12H12FN3O3S — CID 79774310

IUPACN-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2ccc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12FN3O3S/c1-2-14-12-15-6-9(20-12)7-19-11-4-3-8(13)5-10(11)16(17)18/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyYNYWONUHQNBSQC-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.20
Rot. Bonds6

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

N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine (PubChem CID 79774310) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
PubChem CID79774310
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC NameN-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESCCNc1ncc(COc2ccc(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H12FN3O3S/c1-2-14-12-15-6-9(20-12)7-19-11-4-3-8(13)5-10(11)16(17)18/h3-6H,2,7H2,1H3,(H,14,15)
InChIKeyYNYWONUHQNBSQC-UHFFFAOYSA-N
XLogP3.20
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.20
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 N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine (CID 79774310) is N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine is CCNc1ncc(COc2ccc(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The InChIKey is YNYWONUHQNBSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-2-14-12-15-6-9(20-12)7-19-11-4-3-8(13)5-10(11)16(17)18/h3-6H,2,7H2,1H3,(H,14,15).
What are the key properties of N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine has a molecular weight of 297.31 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 79774310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).