3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

C12H13FN2OS — CID 43380442

IUPAC3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2csc(C)n2)cc1F
InChIInChI=1S/C12H13FN2OS/c1-8-15-10(7-17-8)6-14-9-3-4-12(16-2)11(13)5-9/h3-5,7,14H,6H2,1-2H3
InChIKeyDDOHROVTFPYTLE-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.21
Rot. Bonds4

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

3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 43380442) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID43380442
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2csc(C)n2)cc1F
InChIInChI=1S/C12H13FN2OS/c1-8-15-10(7-17-8)6-14-9-3-4-12(16-2)11(13)5-9/h3-5,7,14H,6H2,1-2H3
InChIKeyDDOHROVTFPYTLE-UHFFFAOYSA-N
XLogP3.21
TPSA34.15 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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 43380442) is 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is COc1ccc(NCc2csc(C)n2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is DDOHROVTFPYTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8-15-10(7-17-8)6-14-9-3-4-12(16-2)11(13)5-9/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 252.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 43380442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).