bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol

C118H184F16O17 — CID 158939103

IUPACbis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol
SMILESCC(F)(F)COCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COCC1C2CC3CC(C2)C(=O)C1C3.CC(F)(F)COCC1C2CC3CC(C2)C(C)(O)C1C3.CC(F)(F)COCC1C2CC3CC1CC(O)(C3)C2.CC(F)(F)COCC1C2CC3CC1CC(O)(C3)C2.CCC1(O)C2CC3CC1CC(C2)C3COCC(C)(F)F.CCC1(O)C2CC3CC1CC(COCC(C)(F)F)(C3)C2.COC12CC3CC(O)(CC(COCC(C)(F)F)(C3)C1)C2
InChIInChI=1S/2C16H26F2O2.C15H24F2O3.C15H24F2O2.C14H20F2O2.2C14H22F2O2.C14H20F2O2/c1-3-16(19)12-4-11-5-13(16)8-15(6-11,7-12)10-20-9-14(2,17)18;1-3-16(19)12-4-10-5-13(16)7-11(6-12)14(10)8-20-9-15(2,17)18;1-12(16,17)9-20-10-13-3-11-4-14(18,6-13)8-15(5-11,7-13)19-2;1-14(16,17)8-19-7-12-10-3-9-4-11(6-10)15(2,18)13(12)5-9;1-13(15,16)7-18-8-14-4-9-2-10(5-14)12(17)11(3-9)6-14;2*1-13(15,16)8-18-7-12-10-2-9-3-11(12)6-14(17,4-9)5-10;1-14(15,16)7-18-6-12-9-2-8-3-10(5-9)13(17)11(12)4-8/h11-13,19H,3-10H2,1-2H3;10-14,19H,3-9H2,1-2H3;11,18H,3-10H2,1-2H3;9-13,18H,3-8H2,1-2H3;9-11H,2-8H2,1H3;2*9-12,17H,2-8H2,1H3;8-12H,2-7H2,1H3
InChIKeyJKAIJROUGOKUGB-UHFFFAOYSA-N
MW2178.72 g/mol
LogP24.61
Rot. Bonds35

About bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol

bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol (PubChem CID 158939103) has the molecular formula C118H184F16O17 and a molecular weight of 2178.72 g/mol. Its IUPAC name is bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol.

Molecular Properties

Compound Namebis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol
PubChem CID158939103
Molecular FormulaC118H184F16O17
Molecular Weight2178.72 g/mol
Exact Mass2177.33
IUPAC Namebis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol
SMILESCC(F)(F)COCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COCC1C2CC3CC(C2)C(=O)C1C3.CC(F)(F)COCC1C2CC3CC(C2)C(C)(O)C1C3.CC(F)(F)COCC1C2CC3CC1CC(O)(C3)C2.CC(F)(F)COCC1C2CC3CC1CC(O)(C3)C2.CCC1(O)C2CC3CC1CC(C2)C3COCC(C)(F)F.CCC1(O)C2CC3CC1CC(COCC(C)(F)F)(C3)C2.COC12CC3CC(O)(CC(COCC(C)(F)F)(C3)C1)C2
InChIInChI=1S/2C16H26F2O2.C15H24F2O3.C15H24F2O2.C14H20F2O2.2C14H22F2O2.C14H20F2O2/c1-3-16(19)12-4-11-5-13(16)8-15(6-11,7-12)10-20-9-14(2,17)18;1-3-16(19)12-4-10-5-13(16)7-11(6-12)14(10)8-20-9-15(2,17)18;1-12(16,17)9-20-10-13-3-11-4-14(18,6-13)8-15(5-11,7-13)19-2;1-14(16,17)8-19-7-12-10-3-9-4-11(6-10)15(2,18)13(12)5-9;1-13(15,16)7-18-8-14-4-9-2-10(5-14)12(17)11(3-9)6-14;2*1-13(15,16)8-18-7-12-10-2-9-3-11(12)6-14(17,4-9)5-10;1-14(15,16)7-18-6-12-9-2-8-3-10(5-9)13(17)11(12)4-8/h11-13,19H,3-10H2,1-2H3;10-14,19H,3-9H2,1-2H3;11,18H,3-10H2,1-2H3;9-13,18H,3-8H2,1-2H3;9-11H,2-8H2,1H3;2*9-12,17H,2-8H2,1H3;8-12H,2-7H2,1H3
InChIKeyJKAIJROUGOKUGB-UHFFFAOYSA-N
XLogP24.61
TPSA238.59 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002178.72
LogP ≤ 524.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol?
The IUPAC name of bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol (CID 158939103) is bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol.
What is the SMILES notation for bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol?
The canonical SMILES for bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol is CC(F)(F)COCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COCC1C2CC3CC(C2)C(=O)C1C3.CC(F)(F)COCC1C2CC3CC(C2)C(C)(O)C1C3.CC(F)(F)COCC1C2CC3CC1CC(O)(C3)C2.CC(F)(F)COCC1C2CC3CC1CC(O)(C3)C2.CCC1(O)C2CC3CC1CC(C2)C3COCC(C)(F)F.CCC1(O)C2CC3CC1CC(COCC(C)(F)F)(C3)C2.COC12CC3CC(O)(CC(COCC(C)(F)F)(C3)C1)C2.
What is the InChIKey of bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol?
The InChIKey is JKAIJROUGOKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26F2O2.C15H24F2O3.C15H24F2O2.C14H20F2O2.2C14H22F2O2.C14H20F2O2/c1-3-16(19)12-4-11-5-13(16)8-15(6-11,7-12)10-20-9-14(2,17)18;1-3-16(19)12-4-10-5-13(16)7-11(6-12)14(10)8-20-9-15(2,17)18;1-12(16,17)9-20-10-13-3-11-4-14(18,6-13)8-15(5-11,7-13)19-2;1-14(16,17)8-19-7-12-10-3-9-4-11(6-10)15(2,18)13(12)5-9;1-13(15,16)7-18-8-14-4-9-2-10(5-14)12(17)11(3-9)6-14;2*1-13(15,16)8-18-7-12-10-2-9-3-11(12)6-14(17,4-9)5-10;1-14(15,16)7-18-6-12-9-2-8-3-10(5-9)13(17)11(12)4-8/h11-13,19H,3-10H2,1-2H3;10-14,19H,3-9H2,1-2H3;11,18H,3-10H2,1-2H3;9-13,18H,3-8H2,1-2H3;9-11H,2-8H2,1H3;2*9-12,17H,2-8H2,1H3;8-12H,2-7H2,1H3.
What are the key properties of bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol?
bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol has a molecular weight of 2178.72 g/mol, XLogP of 24.61, 35 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2,2-difluoropropoxymethyl)adamantan-1-ol);4-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)adamantan-2-one;5-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;6-(2,2-difluoropropoxymethyl)-2-ethyladamantan-2-ol;3-(2,2-difluoropropoxymethyl)-5-methoxyadamantan-1-ol;4-(2,2-difluoropropoxymethyl)-2-methyladamantan-2-ol is sourced from PubChem (CID 158939103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).