3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol

C16H27F3O3 — CID 58186423

IUPAC3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1C2CC(COCCOCC(C)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H27F3O3/c1-10-11(2)14-7-12(10)6-13(14)8-21-4-5-22-9-15(3,20)16(17,18)19/h10-14,20H,4-9H2,1-3H3
InChIKeyZHMHDGZFAQYFRK-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.26
Rot. Bonds7

About 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol

3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 58186423) has the molecular formula C16H27F3O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID58186423
Molecular FormulaC16H27F3O3
Molecular Weight324.38 g/mol
Exact Mass324.19
IUPAC Name3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1C2CC(COCCOCC(C)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C16H27F3O3/c1-10-11(2)14-7-12(10)6-13(14)8-21-4-5-22-9-15(3,20)16(17,18)19/h10-14,20H,4-9H2,1-3H3
InChIKeyZHMHDGZFAQYFRK-UHFFFAOYSA-N
XLogP3.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol (CID 58186423) is 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol is CC1C2CC(COCCOCC(C)(O)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is ZHMHDGZFAQYFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O3/c1-10-11(2)14-7-12(10)6-13(14)8-21-4-5-22-9-15(3,20)16(17,18)19/h10-14,20H,4-9H2,1-3H3.
What are the key properties of 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 324.38 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 58186423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).