1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate

C14H17F5O2 — CID 585165

IUPAC1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F5O2/c15-13(16,14(17,18)19)11(20)21-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyQURNILYZFXSHCC-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.94
Rot. Bonds3

About 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate

1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 585165) has the molecular formula C14H17F5O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID585165
Molecular FormulaC14H17F5O2
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F5O2/c15-13(16,14(17,18)19)11(20)21-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyQURNILYZFXSHCC-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate (CID 585165) is 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is QURNILYZFXSHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O2/c15-13(16,14(17,18)19)11(20)21-7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate?
1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 312.28 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 585165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).