4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline

C12H13FN2OS — CID 114417467

IUPAC4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline
SMILESCc1cc(Oc2nc(C)c(C)s2)c(F)cc1N
InChIInChI=1S/C12H13FN2OS/c1-6-4-11(9(13)5-10(6)14)16-12-15-7(2)8(3)17-12/h4-5H,14H2,1-3H3
InChIKeySITUVWBKGUACFB-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.58
Rot. Bonds2

About 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline

4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline (PubChem CID 114417467) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline
PubChem CID114417467
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline
SMILESCc1cc(Oc2nc(C)c(C)s2)c(F)cc1N
InChIInChI=1S/C12H13FN2OS/c1-6-4-11(9(13)5-10(6)14)16-12-15-7(2)8(3)17-12/h4-5H,14H2,1-3H3
InChIKeySITUVWBKGUACFB-UHFFFAOYSA-N
XLogP3.58
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline?
The IUPAC name of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline (CID 114417467) is 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline is Cc1cc(Oc2nc(C)c(C)s2)c(F)cc1N.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline?
The InChIKey is SITUVWBKGUACFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-6-4-11(9(13)5-10(6)14)16-12-15-7(2)8(3)17-12/h4-5H,14H2,1-3H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline?
4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline has a molecular weight of 252.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-thiazol-2-yl)oxy]-5-fluoro-2-methylaniline is sourced from PubChem (CID 114417467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).