3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol

C12H13FN2OS — CID 57428846

IUPAC3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol
SMILESOCCCN(c1ccc(F)cc1)c1nccs1
InChIInChI=1S/C12H13FN2OS/c13-10-2-4-11(5-3-10)15(7-1-8-16)12-14-6-9-17-12/h2-6,9,16H,1,7-8H2
InChIKeyWMRCETIVMBXOEN-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.80
Rot. Bonds5

About 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol

3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol (PubChem CID 57428846) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol
PubChem CID57428846
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol
SMILESOCCCN(c1ccc(F)cc1)c1nccs1
InChIInChI=1S/C12H13FN2OS/c13-10-2-4-11(5-3-10)15(7-1-8-16)12-14-6-9-17-12/h2-6,9,16H,1,7-8H2
InChIKeyWMRCETIVMBXOEN-UHFFFAOYSA-N
XLogP2.80
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol?
The IUPAC name of 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol (CID 57428846) is 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol.
What is the SMILES notation for 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol?
The canonical SMILES for 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol is OCCCN(c1ccc(F)cc1)c1nccs1.
What is the InChIKey of 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol?
The InChIKey is WMRCETIVMBXOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-10-2-4-11(5-3-10)15(7-1-8-16)12-14-6-9-17-12/h2-6,9,16H,1,7-8H2.
What are the key properties of 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol?
3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-N-(1,3-thiazol-2-yl)anilino]propan-1-ol is sourced from PubChem (CID 57428846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).