4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol

C22H26F3NOS — CID 70171461

IUPAC4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
SMILESCCCCCC(C)(C)c1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C22H26F3NOS/c1-4-5-6-11-21(2,3)14-7-9-18(27)16(12-14)20-26-17-13-15(22(23,24)25)8-10-19(17)28-20/h7-10,12-13,20,26-27H,4-6,11H2,1-3H3
InChIKeyVOLAARPWSMZKGY-UHFFFAOYSA-N
MW409.52 g/mol
LogP7.49
Rot. Bonds6

About 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol

4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol (PubChem CID 70171461) has the molecular formula C22H26F3NOS and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
PubChem CID70171461
Molecular FormulaC22H26F3NOS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol
SMILESCCCCCC(C)(C)c1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1
InChIInChI=1S/C22H26F3NOS/c1-4-5-6-11-21(2,3)14-7-9-18(27)16(12-14)20-26-17-13-15(22(23,24)25)8-10-19(17)28-20/h7-10,12-13,20,26-27H,4-6,11H2,1-3H3
InChIKeyVOLAARPWSMZKGY-UHFFFAOYSA-N
XLogP7.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol (CID 70171461) is 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol is CCCCCC(C)(C)c1ccc(O)c(C2Nc3cc(C(F)(F)F)ccc3S2)c1.
What is the InChIKey of 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
The InChIKey is VOLAARPWSMZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NOS/c1-4-5-6-11-21(2,3)14-7-9-18(27)16(12-14)20-26-17-13-15(22(23,24)25)8-10-19(17)28-20/h7-10,12-13,20,26-27H,4-6,11H2,1-3H3.
What are the key properties of 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol?
4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol has a molecular weight of 409.52 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylheptan-2-yl)-2-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 70171461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).