1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate

C21H22F12O3 — CID 91481776

About 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate

1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate (PubChem CID 91481776) has the molecular formula C21H22F12O3 and a molecular weight of 550.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate.

Molecular Properties

• Compound Name: 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate
• PubChem CID: 91481776
• Molecular Formula: C21H22F12O3
• Molecular Weight: 550.38 g/mol
• Exact Mass: 550.14
• IUPAC Name: 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate
• SMILES: CC#COCOC(c1cc(C(C)CC)cc(C(C)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.O
• InChI: InChI=1S/C21H20F12O2.H2O/c1-5-7-34-11-35-17(20(28,29)30,21(31,32)33)15-9-13(12(3)6-2)8-14(10-15)16(4,18(22,23)24)19(25,26)27;/h8-10,12H,6,11H2,1-4H3;1H2
• InChIKey: NDVXVLFRNKPRSS-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 49.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.38
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate?

The IUPAC name of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate (CID 91481776) is 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate.

What is the SMILES notation for 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate?

The canonical SMILES for 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate is CC#COCOC(c1cc(C(C)CC)cc(C(C)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.O.

What is the InChIKey of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate?

The InChIKey is NDVXVLFRNKPRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F12O2.H2O/c1-5-7-34-11-35-17(20(28,29)30,21(31,32)33)15-9-13(12(3)6-2)8-14(10-15)16(4,18(22,23)24)19(25,26)27;/h8-10,12H,6,11H2,1-4H3;1H2.

What are the key properties of 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate?

1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate has a molecular weight of 550.38 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-5-[1,1,1,3,3,3-hexafluoro-2-(prop-1-ynoxymethoxy)propan-2-yl]benzene;hydrate is sourced from PubChem (CID 91481776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).