[5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate

C23H37F5O3 — CID 70888359

IUPAC[5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC1CC2CC1CC2CC(O)(C(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C23H37F5O3/c1-7-21(5,6)12-16(20(2,3)4)18(29)31-17-10-13-8-14(17)9-15(13)11-22(30,19(24)25)23(26,27)28/h13-17,19,30H,7-12H2,1-6H3
InChIKeyDLSHRHDSWNIMJV-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.38
Rot. Bonds8

About [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate

[5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate (PubChem CID 70888359) has the molecular formula C23H37F5O3 and a molecular weight of 456.54 g/mol. Its IUPAC name is [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate.

Molecular Properties

Compound Name[5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate
PubChem CID70888359
Molecular FormulaC23H37F5O3
Molecular Weight456.54 g/mol
Exact Mass456.27
IUPAC Name[5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate
SMILESCCC(C)(C)CC(C(=O)OC1CC2CC1CC2CC(O)(C(F)F)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C23H37F5O3/c1-7-21(5,6)12-16(20(2,3)4)18(29)31-17-10-13-8-14(17)9-15(13)11-22(30,19(24)25)23(26,27)28/h13-17,19,30H,7-12H2,1-6H3
InChIKeyDLSHRHDSWNIMJV-UHFFFAOYSA-N
XLogP6.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate?
The IUPAC name of [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate (CID 70888359) is [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate.
What is the SMILES notation for [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate?
The canonical SMILES for [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate is CCC(C)(C)CC(C(=O)OC1CC2CC1CC2CC(O)(C(F)F)C(F)(F)F)C(C)(C)C.
What is the InChIKey of [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate?
The InChIKey is DLSHRHDSWNIMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F5O3/c1-7-21(5,6)12-16(20(2,3)4)18(29)31-17-10-13-8-14(17)9-15(13)11-22(30,19(24)25)23(26,27)28/h13-17,19,30H,7-12H2,1-6H3.
What are the key properties of [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate?
[5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate has a molecular weight of 456.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(difluoromethyl)-3,3,3-trifluoro-2-hydroxypropyl]-2-bicyclo[2.2.1]heptanyl] 2-tert-butyl-4,4-dimethylhexanoate is sourced from PubChem (CID 70888359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).