2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile

C20H15F6N3O2 — CID 46216790

IUPAC2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H15F6N3O2/c1-18(19(21,22)23,20(24,25)26)30-9-8-28-14-5-3-13(4-6-14)17-29-15-10-12(11-27)2-7-16(15)31-17/h2-7,10,28H,8-9H2,1H3
InChIKeyTUQWAKHRTDVQCD-UHFFFAOYSA-N
MW443.35 g/mol
LogP5.68
Rot. Bonds6

About 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile

2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 46216790) has the molecular formula C20H15F6N3O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID46216790
Molecular FormulaC20H15F6N3O2
Molecular Weight443.35 g/mol
Exact Mass443.11
IUPAC Name2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESCC(OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H15F6N3O2/c1-18(19(21,22)23,20(24,25)26)30-9-8-28-14-5-3-13(4-6-14)17-29-15-10-12(11-27)2-7-16(15)31-17/h2-7,10,28H,8-9H2,1H3
InChIKeyTUQWAKHRTDVQCD-UHFFFAOYSA-N
XLogP5.68
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.35
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 46216790) is 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile is CC(OCCNc1ccc(-c2nc3cc(C#N)ccc3o2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is TUQWAKHRTDVQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N3O2/c1-18(19(21,22)23,20(24,25)26)30-9-8-28-14-5-3-13(4-6-14)17-29-15-10-12(11-27)2-7-16(15)31-17/h2-7,10,28H,8-9H2,1H3.
What are the key properties of 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile?
2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 443.35 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxyethylamino]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 46216790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).