3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate

C16H22F4O2 — CID 58122770

IUPAC3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F4O2/c1-14(17,18)16(19,20)2-3-22-13(21)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,2-9H2,1H3
InChIKeyXYIVQLZAMRKIHQ-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.43
Rot. Bonds5

About 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate

3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate (PubChem CID 58122770) has the molecular formula C16H22F4O2 and a molecular weight of 322.34 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate.

Molecular Properties

Compound Name3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
PubChem CID58122770
Molecular FormulaC16H22F4O2
Molecular Weight322.34 g/mol
Exact Mass322.16
IUPAC Name3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
SMILESCC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22F4O2/c1-14(17,18)16(19,20)2-3-22-13(21)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,2-9H2,1H3
InChIKeyXYIVQLZAMRKIHQ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
[2-(adamantane-1-carbonyloxymethyl)-3-(4-bromo-3,3,4,4-tetrafluorobutoxy)-2-methyl-3-oxopropyl] adamantane-1-carboxylate
CID 90264182
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100558
4-[3-(adamantane-1-carbonyloxy)-2-(adamantane-1-carbonyloxymethyl)-2-methylpropanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 90255522
[2-methyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)butyl] adamantane-1-carboxylate
CID 121404691
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
[3-(2-aminoprop-2-enoyloxy)-3-methylbutyl] adamantane-1-carboxylate
CID 163877430
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
(4-hydroxy-3,3-dimethylbutyl) 3,7-dimethylbicyclo[3.3.1]nonane-1-carboxylate
CID 138517824

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate?
The IUPAC name of 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate (CID 58122770) is 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate.
What is the SMILES notation for 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate?
The canonical SMILES for 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate is CC(F)(F)C(F)(F)CCOC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate?
The InChIKey is XYIVQLZAMRKIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O2/c1-14(17,18)16(19,20)2-3-22-13(21)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,2-9H2,1H3.
What are the key properties of 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate?
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate is sourced from PubChem (CID 58122770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).