(2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate

C18H22F6O3 — CID 23556522

IUPAC(2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
SMILESC=C(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F6O3/c1-3-15(12-5-10-4-11(7-12)8-13(15)6-10)27-14(25)9(2)16(26,17(19,20)21)18(22,23)24/h10-13,26H,2-8H2,1H3
InChIKeyFLXRDPJTVWYFFX-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.55
Rot. Bonds4

About (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate

(2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate (PubChem CID 23556522) has the molecular formula C18H22F6O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
PubChem CID23556522
Molecular FormulaC18H22F6O3
Molecular Weight400.36 g/mol
Exact Mass400.15
IUPAC Name(2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
SMILESC=C(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H22F6O3/c1-3-15(12-5-10-4-11(7-12)8-13(15)6-10)27-14(25)9(2)16(26,17(19,20)21)18(22,23)24/h10-13,26H,2-8H2,1H3
InChIKeyFLXRDPJTVWYFFX-UHFFFAOYSA-N
XLogP4.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate (CID 23556522) is (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate is C=C(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
The InChIKey is FLXRDPJTVWYFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O3/c1-3-15(12-5-10-4-11(7-12)8-13(15)6-10)27-14(25)9(2)16(26,17(19,20)21)18(22,23)24/h10-13,26H,2-8H2,1H3.
What are the key properties of (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate?
(2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate has a molecular weight of 400.36 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 23556522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).