4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol

C12H13FN2OS — CID 64793527

IUPAC4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol
SMILESCCc1ncc(CNc2ccc(O)c(F)c2)s1
InChIInChI=1S/C12H13FN2OS/c1-2-12-15-7-9(17-12)6-14-8-3-4-11(16)10(13)5-8/h3-5,7,14,16H,2,6H2,1H3
InChIKeyQTTLZDORRXWEHO-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.16
Rot. Bonds4

About 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol

4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol (PubChem CID 64793527) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol.

Molecular Properties

Compound Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol
PubChem CID64793527
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol
SMILESCCc1ncc(CNc2ccc(O)c(F)c2)s1
InChIInChI=1S/C12H13FN2OS/c1-2-12-15-7-9(17-12)6-14-8-3-4-11(16)10(13)5-8/h3-5,7,14,16H,2,6H2,1H3
InChIKeyQTTLZDORRXWEHO-UHFFFAOYSA-N
XLogP3.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol?
The IUPAC name of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol (CID 64793527) is 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol.
What is the SMILES notation for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol?
The canonical SMILES for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol is CCc1ncc(CNc2ccc(O)c(F)c2)s1.
What is the InChIKey of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol?
The InChIKey is QTTLZDORRXWEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-2-12-15-7-9(17-12)6-14-8-3-4-11(16)10(13)5-8/h3-5,7,14,16H,2,6H2,1H3.
What are the key properties of 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol?
4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol has a molecular weight of 252.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorophenol is sourced from PubChem (CID 64793527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).