(1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C17H26BF3O2 — CID 140646938

IUPAC(1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)C2C[C@H]3OB([C@H](CC4CCC4)C(F)(F)F)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C17H26BF3O2/c1-15(2)11-8-12(15)16(3)14(9-11)22-18(23-16)13(17(19,20)21)7-10-5-4-6-10/h10-14H,4-9H2,1-3H3/t11?,12-,13+,14+,16-/m0/s1
InChIKeyXIJCJANEVAGYKS-JTHRWRQESA-N
MW330.20 g/mol
LogP4.84
Rot. Bonds3

About (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 140646938) has the molecular formula C17H26BF3O2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID140646938
Molecular FormulaC17H26BF3O2
Molecular Weight330.20 g/mol
Exact Mass330.20
IUPAC Name(1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)C2C[C@H]3OB([C@H](CC4CCC4)C(F)(F)F)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C17H26BF3O2/c1-15(2)11-8-12(15)16(3)14(9-11)22-18(23-16)13(17(19,20)21)7-10-5-4-6-10/h10-14H,4-9H2,1-3H3/t11?,12-,13+,14+,16-/m0/s1
InChIKeyXIJCJANEVAGYKS-JTHRWRQESA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 140646938) is (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC1(C)C2C[C@H]3OB([C@H](CC4CCC4)C(F)(F)F)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is XIJCJANEVAGYKS-JTHRWRQESA-N. The full InChI is InChI=1S/C17H26BF3O2/c1-15(2)11-8-12(15)16(3)14(9-11)22-18(23-16)13(17(19,20)21)7-10-5-4-6-10/h10-14H,4-9H2,1-3H3/t11?,12-,13+,14+,16-/m0/s1.
What are the key properties of (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 330.20 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-4-[(2R)-3-cyclobutyl-1,1,1-trifluoropropan-2-yl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 140646938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).