2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H14F6N2OS — CID 11617908

IUPAC2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1cscn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F6N2OS/c1-2-23(7-11-8-25-9-22-11)12-5-3-10(4-6-12)13(24,14(16,17)18)15(19,20)21/h3-6,8-9,24H,2,7H2,1H3
InChIKeyDBCGQWBJSYJXSD-UHFFFAOYSA-N
MW384.35 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11617908) has the molecular formula C15H14F6N2OS and a molecular weight of 384.35 g/mol. Its IUPAC name is 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11617908
Molecular FormulaC15H14F6N2OS
Molecular Weight384.35 g/mol
Exact Mass384.07
IUPAC Name2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(Cc1cscn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H14F6N2OS/c1-2-23(7-11-8-25-9-22-11)12-5-3-10(4-6-12)13(24,14(16,17)18)15(19,20)21/h3-6,8-9,24H,2,7H2,1H3
InChIKeyDBCGQWBJSYJXSD-UHFFFAOYSA-N
XLogP4.48
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11617908) is 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(Cc1cscn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is DBCGQWBJSYJXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2OS/c1-2-23(7-11-8-25-9-22-11)12-5-3-10(4-6-12)13(24,14(16,17)18)15(19,20)21/h3-6,8-9,24H,2,7H2,1H3.
What are the key properties of 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 384.35 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(1,3-thiazol-4-ylmethyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11617908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).