[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate

C14H18F8O4 — CID 58436068

IUPAC[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate
SMILESCC(O)(C1CC(OC(=O)C(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C14H18F8O4/c1-11(24,13(17,18)19)6-3-7(12(2,25)14(20,21)22)5-8(4-6)26-10(23)9(15)16/h6-9,24-25H,3-5H2,1-2H3
InChIKeyKSBVGWLETXOTGI-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.21
Rot. Bonds4

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate (PubChem CID 58436068) has the molecular formula C14H18F8O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate
PubChem CID58436068
Molecular FormulaC14H18F8O4
Molecular Weight402.28 g/mol
Exact Mass402.11
IUPAC Name[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate
SMILESCC(O)(C1CC(OC(=O)C(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C14H18F8O4/c1-11(24,13(17,18)19)6-3-7(12(2,25)14(20,21)22)5-8(4-6)26-10(23)9(15)16/h6-9,24-25H,3-5H2,1-2H3
InChIKeyKSBVGWLETXOTGI-UHFFFAOYSA-N
XLogP3.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate?
The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate (CID 58436068) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate.
What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate?
The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate is CC(O)(C1CC(OC(=O)C(F)F)CC(C(C)(O)C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate?
The InChIKey is KSBVGWLETXOTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O4/c1-11(24,13(17,18)19)6-3-7(12(2,25)14(20,21)22)5-8(4-6)26-10(23)9(15)16/h6-9,24-25H,3-5H2,1-2H3.
What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate?
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate has a molecular weight of 402.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-difluoroacetate is sourced from PubChem (CID 58436068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).