2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol

C11H9F3N2OS — CID 123355498

IUPAC2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1ncc(C(F)(F)F)s1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)9-6-16-10(18-9)15-5-7-3-1-2-4-8(7)17/h1-4,6,17H,5H2,(H,15,16)
InChIKeyMMLRDWQXINELDQ-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.48
Rot. Bonds3

About 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol

2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol (PubChem CID 123355498) has the molecular formula C11H9F3N2OS and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol
PubChem CID123355498
Molecular FormulaC11H9F3N2OS
Molecular Weight274.27 g/mol
Exact Mass274.04
IUPAC Name2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1ncc(C(F)(F)F)s1
InChIInChI=1S/C11H9F3N2OS/c12-11(13,14)9-6-16-10(18-9)15-5-7-3-1-2-4-8(7)17/h1-4,6,17H,5H2,(H,15,16)
InChIKeyMMLRDWQXINELDQ-UHFFFAOYSA-N
XLogP3.48
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol (CID 123355498) is 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol is Oc1ccccc1CNc1ncc(C(F)(F)F)s1.
What is the InChIKey of 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
The InChIKey is MMLRDWQXINELDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2OS/c12-11(13,14)9-6-16-10(18-9)15-5-7-3-1-2-4-8(7)17/h1-4,6,17H,5H2,(H,15,16).
What are the key properties of 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol?
2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol has a molecular weight of 274.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 123355498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).