3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline

C10H8ClFN2S — CID 62759424

IUPAC3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESFc1ccc(NCc2cncs2)cc1Cl
InChIInChI=1S/C10H8ClFN2S/c11-9-3-7(1-2-10(9)12)14-5-8-4-13-6-15-8/h1-4,6,14H,5H2
InChIKeyYNKPHOLXLYWQRY-UHFFFAOYSA-N
MW242.71 g/mol
LogP3.55
Rot. Bonds3

About 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline

3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 62759424) has the molecular formula C10H8ClFN2S and a molecular weight of 242.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID62759424
Molecular FormulaC10H8ClFN2S
Molecular Weight242.71 g/mol
Exact Mass242.01
IUPAC Name3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESFc1ccc(NCc2cncs2)cc1Cl
InChIInChI=1S/C10H8ClFN2S/c11-9-3-7(1-2-10(9)12)14-5-8-4-13-6-15-8/h1-4,6,14H,5H2
InChIKeyYNKPHOLXLYWQRY-UHFFFAOYSA-N
XLogP3.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline (CID 62759424) is 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline is Fc1ccc(NCc2cncs2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is YNKPHOLXLYWQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2S/c11-9-3-7(1-2-10(9)12)14-5-8-4-13-6-15-8/h1-4,6,14H,5H2.
What are the key properties of 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline?
3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 242.71 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 62759424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).