1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane

C19H26F8O2 — CID 59148798

IUPAC1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane
SMILESCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26F8O2/c1-15(20,21)18(24,25)29-19(26,27)17(22,23)3-2-4-28-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3
InChIKeyPLRJWVLRCKZWJY-UHFFFAOYSA-N
MW438.40 g/mol
LogP6.49
Rot. Bonds10

About 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane

1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane (PubChem CID 59148798) has the molecular formula C19H26F8O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane.

Molecular Properties

Compound Name1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane
PubChem CID59148798
Molecular FormulaC19H26F8O2
Molecular Weight438.40 g/mol
Exact Mass438.18
IUPAC Name1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane
SMILESCC(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26F8O2/c1-15(20,21)18(24,25)29-19(26,27)17(22,23)3-2-4-28-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3
InChIKeyPLRJWVLRCKZWJY-UHFFFAOYSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane
CID 123349324
1-[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoro-2-methoxyperoxysulfanylethoxy)pentoxy]adamantane
CID 59491997
1-(hex-5-ynoxymethyl)adamantane
CID 45379888
1-(hept-6-enoxymethyl)adamantane
CID 53248072
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1'-(2,2-difluoropropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]
CID 58108119
3,7-dimethyl-1-(propoxymethyl)bicyclo[3.3.1]nonane
CID 146600142
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate
CID 70935484
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948

Frequently Asked Questions

What is the IUPAC name of 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane?
The IUPAC name of 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane (CID 59148798) is 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane.
What is the SMILES notation for 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane?
The canonical SMILES for 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane is CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)CCCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane?
The InChIKey is PLRJWVLRCKZWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F8O2/c1-15(20,21)18(24,25)29-19(26,27)17(22,23)3-2-4-28-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,2-11H2,1H3.
What are the key properties of 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane?
1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane has a molecular weight of 438.40 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,4,5,5-tetrafluoro-5-(1,1,2,2-tetrafluoropropoxy)pentoxy]methyl]adamantane is sourced from PubChem (CID 59148798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).