3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol

C17H29F3O2 — CID 58186421

IUPAC3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1C2CC(CCCCOCC(C)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H29F3O2/c1-11-12(2)15-9-14(11)8-13(15)6-4-5-7-22-10-16(3,21)17(18,19)20/h11-15,21H,4-10H2,1-3H3
InChIKeyIWKKIHWKLWFQFE-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.41
Rot. Bonds7

About 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol

3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 58186421) has the molecular formula C17H29F3O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID58186421
Molecular FormulaC17H29F3O2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC1C2CC(CCCCOCC(C)(O)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C17H29F3O2/c1-11-12(2)15-9-14(11)8-13(15)6-4-5-7-22-10-16(3,21)17(18,19)20/h11-15,21H,4-10H2,1-3H3
InChIKeyIWKKIHWKLWFQFE-UHFFFAOYSA-N
XLogP4.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol (CID 58186421) is 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol is CC1C2CC(CCCCOCC(C)(O)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is IWKKIHWKLWFQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O2/c1-11-12(2)15-9-14(11)8-13(15)6-4-5-7-22-10-16(3,21)17(18,19)20/h11-15,21H,4-10H2,1-3H3.
What are the key properties of 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 322.41 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)butoxy]-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 58186421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).