1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane

C27H38F12O2 — CID 23405436

IUPAC1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane
SMILESCCCOC(C)OC(C(F)(F)F)(C12CC3CC(CC(C(CC)CCC)(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H38F12O2/c1-5-8-19(7-3)20-11-17-10-18(12-20)14-21(13-17,15-20)22(26(34,35)36,41-16(4)40-9-6-2)23(28,29)24(30,31)25(32,33)27(37,38)39/h16-19H,5-15H2,1-4H3
InChIKeyRHOPZHHTNPLQLV-UHFFFAOYSA-N
MW622.58 g/mol
LogP9.96
Rot. Bonds13

About 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane

1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane (PubChem CID 23405436) has the molecular formula C27H38F12O2 and a molecular weight of 622.58 g/mol. Its IUPAC name is 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane.

Molecular Properties

Compound Name1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane
PubChem CID23405436
Molecular FormulaC27H38F12O2
Molecular Weight622.58 g/mol
Exact Mass622.27
IUPAC Name1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane
SMILESCCCOC(C)OC(C(F)(F)F)(C12CC3CC(CC(C(CC)CCC)(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H38F12O2/c1-5-8-19(7-3)20-11-17-10-18(12-20)14-21(13-17,15-20)22(26(34,35)36,41-16(4)40-9-6-2)23(28,29)24(30,31)25(32,33)27(37,38)39/h16-19H,5-15H2,1-4H3
InChIKeyRHOPZHHTNPLQLV-UHFFFAOYSA-N
XLogP9.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-Ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane
CID 23405307
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
CID 23405322
2-[2-[3-(3-Bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 23405347
2-[1,1,1,3,3,3-Hexafluoro-2-(3-hexan-3-yloxy-1-adamantyl)propan-2-yl]oxyoxane
CID 23405349
2-[3,6-Dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane
CID 23405353
2-[3-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane
CID 23405396
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-propoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405408
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405409
4-[3-[3-(1-Butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405474
4-[3-[5-(1-Butoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405475
4-[3-[5-(1-Ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405476
1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-Docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane
CID 23405521

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane?
The IUPAC name of 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane (CID 23405436) is 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane.
What is the SMILES notation for 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane?
The canonical SMILES for 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane is CCCOC(C)OC(C(F)(F)F)(C12CC3CC(CC(C(CC)CCC)(C3)C1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane?
The InChIKey is RHOPZHHTNPLQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F12O2/c1-5-8-19(7-3)20-11-17-10-18(12-20)14-21(13-17,15-20)22(26(34,35)36,41-16(4)40-9-6-2)23(28,29)24(30,31)25(32,33)27(37,38)39/h16-19H,5-15H2,1-4H3.
What are the key properties of 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane?
1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane has a molecular weight of 622.58 g/mol, XLogP of 9.96, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,4,4,5,5,6,6,6-dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane is sourced from PubChem (CID 23405436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).