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

C12H13FN2S — CID 144794537

IUPAC4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline
SMILESCc1cc(Cc2csc(F)n2)c(C)cc1N
InChIInChI=1S/C12H13FN2S/c1-7-4-11(14)8(2)3-9(7)5-10-6-16-12(13)15-10/h3-4,6H,5,14H2,1-2H3
InChIKeyNRYBUSRXENODIY-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.07
Rot. Bonds2

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

4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline (PubChem CID 144794537) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline
PubChem CID144794537
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline
SMILESCc1cc(Cc2csc(F)n2)c(C)cc1N
InChIInChI=1S/C12H13FN2S/c1-7-4-11(14)8(2)3-9(7)5-10-6-16-12(13)15-10/h3-4,6H,5,14H2,1-2H3
InChIKeyNRYBUSRXENODIY-UHFFFAOYSA-N
XLogP3.07
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline?
The IUPAC name of 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline (CID 144794537) is 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline.
What is the SMILES notation for 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline?
The canonical SMILES for 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline is Cc1cc(Cc2csc(F)n2)c(C)cc1N.
What is the InChIKey of 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline?
The InChIKey is NRYBUSRXENODIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-7-4-11(14)8(2)3-9(7)5-10-6-16-12(13)15-10/h3-4,6H,5,14H2,1-2H3.
What are the key properties of 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline?
4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline has a molecular weight of 236.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-1,3-thiazol-4-yl)methyl]-2,5-dimethylaniline is sourced from PubChem (CID 144794537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).