2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C9H5F6NO — CID 147283165

IUPAC2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C1=CC=C=NC=C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F6NO/c10-8(11,12)7(17,9(13,14)15)6-2-1-4-16-5-3-6/h1-3,5,17H
InChIKeyCSSDOQKDOPLILJ-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.52
Rot. Bonds1

About 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 147283165) has the molecular formula C9H5F6NO and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID147283165
Molecular FormulaC9H5F6NO
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Name2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(C1=CC=C=NC=C1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H5F6NO/c10-8(11,12)7(17,9(13,14)15)6-2-1-4-16-5-3-6/h1-3,5,17H
InChIKeyCSSDOQKDOPLILJ-UHFFFAOYSA-N
XLogP2.52
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol 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-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 147283165) is 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(C1=CC=C=NC=C1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is CSSDOQKDOPLILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO/c10-8(11,12)7(17,9(13,14)15)6-2-1-4-16-5-3-6/h1-3,5,17H.
What are the key properties of 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 257.13 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azacyclohepta-2,4,6,7-tetraen-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 147283165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).