1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol

C17H21F9O2 — CID 58820959

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol
SMILESCC(F)(F)C(C)(F)OC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C17H21F9O2/c1-11(18,19)12(2,20)28-14-6-9-3-10(7-14)5-13(4-9,8-14)15(27,16(21,22)23)17(24,25)26/h9-10,27H,3-8H2,1-2H3
InChIKeyUHVSCUTYCMSIMU-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.54
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol (PubChem CID 58820959) has the molecular formula C17H21F9O2 and a molecular weight of 428.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol
PubChem CID58820959
Molecular FormulaC17H21F9O2
Molecular Weight428.34 g/mol
Exact Mass428.14
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol
SMILESCC(F)(F)C(C)(F)OC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2
InChIInChI=1S/C17H21F9O2/c1-11(18,19)12(2,20)28-14-6-9-3-10(7-14)5-13(4-9,8-14)15(27,16(21,22)23)17(24,25)26/h9-10,27H,3-8H2,1-2H3
InChIKeyUHVSCUTYCMSIMU-UHFFFAOYSA-N
XLogP5.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-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

Related Compounds

[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826503
2-[3-(2-Butan-2-yloxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21020791
1-Butan-2-yloxy-3-[2-(cyclohexylmethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]adamantane
CID 21020800
2-(3-Hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
2-[5-[3-[1,1,1,3,3,3-Hexafluoro-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-1-adamantyl]-3,5-dimethylhexan-3-yl]-2-methyl-7,7-bis(trifluoromethyl)oxepane
CID 23405352
1,1,1,3,3,3-Hexafluoro-2-[3-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-7-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-ol
CID 57802173
1,1,1-Trifluoro-2-[3-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-1-adamantyl]propan-2-ol
CID 57802175
3-[1-Hydroperoxy-2-methyl-2-(trifluoromethyl)butyl]adamantan-1-ol
CID 57806678
4-(2,2-Difluoropropoxymethyl)-2-ethyladamantan-2-ol
CID 58185922
4-(2,2-Difluoropropoxymethyl)-2-propan-2-yladamantan-2-ol
CID 58185925
2-Butan-2-yl-4-(2,2-difluoropropoxymethyl)adamantan-2-ol
CID 58185964
3-(2,2-Difluoroethoxymethyl)adamantan-1-ol
CID 58225762

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol (CID 58820959) is 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol is CC(F)(F)C(C)(F)OC12CC3CC(C1)CC(C(O)(C(F)(F)F)C(F)(F)F)(C3)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol?
The InChIKey is UHVSCUTYCMSIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O2/c1-11(18,19)12(2,20)28-14-6-9-3-10(7-14)5-13(4-9,8-14)15(27,16(21,22)23)17(24,25)26/h9-10,27H,3-8H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol has a molecular weight of 428.34 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(2,3,3-trifluorobutan-2-yloxy)-1-adamantyl]propan-2-ol is sourced from PubChem (CID 58820959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).