3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline

C12H13FN2OS — CID 19627252

IUPAC3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline
SMILESCc1ncsc1CCOc1ccc(N)cc1F
InChIInChI=1S/C12H13FN2OS/c1-8-12(17-7-15-8)4-5-16-11-3-2-9(14)6-10(11)13/h2-3,6-7H,4-5,14H2,1H3
InChIKeyFGGHYLANUQDPFX-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.79
Rot. Bonds4

About 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline

3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline (PubChem CID 19627252) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline
PubChem CID19627252
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline
SMILESCc1ncsc1CCOc1ccc(N)cc1F
InChIInChI=1S/C12H13FN2OS/c1-8-12(17-7-15-8)4-5-16-11-3-2-9(14)6-10(11)13/h2-3,6-7H,4-5,14H2,1H3
InChIKeyFGGHYLANUQDPFX-UHFFFAOYSA-N
XLogP2.79
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.79
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 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline?
The IUPAC name of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline (CID 19627252) is 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline?
The canonical SMILES for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline is Cc1ncsc1CCOc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline?
The InChIKey is FGGHYLANUQDPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8-12(17-7-15-8)4-5-16-11-3-2-9(14)6-10(11)13/h2-3,6-7H,4-5,14H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline?
3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline has a molecular weight of 252.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]aniline is sourced from PubChem (CID 19627252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).