[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

C23H35F7O3 — CID 89361302

IUPAC[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(F)(C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C23H35F7O3/c1-7-18(3,4)12-20(24,19(5,6)8-2)17(31)33-16-11-13-9-14(16)10-15(13)21(32,22(25,26)27)23(28,29)30/h13-16,32H,7-12H2,1-6H3
InChIKeyDDVJZRUVQAZMBZ-UHFFFAOYSA-N
MW492.52 g/mol
LogP6.77
Rot. Bonds8

About [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 89361302) has the molecular formula C23H35F7O3 and a molecular weight of 492.52 g/mol. Its IUPAC name is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID89361302
Molecular FormulaC23H35F7O3
Molecular Weight492.52 g/mol
Exact Mass492.25
IUPAC Name[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(C)CC(F)(C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C23H35F7O3/c1-7-18(3,4)12-20(24,19(5,6)8-2)17(31)33-16-11-13-9-14(16)10-15(13)21(32,22(25,26)27)23(28,29)30/h13-16,32H,7-12H2,1-6H3
InChIKeyDDVJZRUVQAZMBZ-UHFFFAOYSA-N
XLogP6.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 89361302) is [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(C)CC(F)(C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is DDVJZRUVQAZMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F7O3/c1-7-18(3,4)12-20(24,19(5,6)8-2)17(31)33-16-11-13-9-14(16)10-15(13)21(32,22(25,26)27)23(28,29)30/h13-16,32H,7-12H2,1-6H3.
What are the key properties of [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 492.52 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-fluoro-4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 89361302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).