1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate

C15H20F4O2 — CID 58185934

IUPAC1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate
SMILESCC(F)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H20F4O2/c1-13(16,15(17,18)19)12(20)21-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-8H2,1H3
InChIKeyLKHCRDDGVPMMNT-UHFFFAOYSA-N
MW308.32 g/mol
LogP4.04
Rot. Bonds3

About 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate

1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate (PubChem CID 58185934) has the molecular formula C15H20F4O2 and a molecular weight of 308.32 g/mol. Its IUPAC name is 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate
PubChem CID58185934
Molecular FormulaC15H20F4O2
Molecular Weight308.32 g/mol
Exact Mass308.14
IUPAC Name1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate
SMILESCC(F)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C15H20F4O2/c1-13(16,15(17,18)19)12(20)21-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-8H2,1H3
InChIKeyLKHCRDDGVPMMNT-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate?
The IUPAC name of 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate (CID 58185934) is 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate.
What is the SMILES notation for 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate?
The canonical SMILES for 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate is CC(F)(C(=O)OCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate?
The InChIKey is LKHCRDDGVPMMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O2/c1-13(16,15(17,18)19)12(20)21-8-14-5-9-2-10(6-14)4-11(3-9)7-14/h9-11H,2-8H2,1H3.
What are the key properties of 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate?
1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate has a molecular weight of 308.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,3,3,3-tetrafluoro-2-methylpropanoate is sourced from PubChem (CID 58185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).