[5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate

C16H23F5O5 — CID 20615317

IUPAC[5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCCCC1CCC(C(F)(F)OC2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C16H23F5O5/c1-2-3-10-4-6-11(7-5-10)16(20,21)26-12-8-23-14(24-9-12)25-13(22)15(17,18)19/h10-12,14H,2-9H2,1H3
InChIKeyDKWXPAJUTHJCER-UHFFFAOYSA-N
MW390.35 g/mol
LogP4.01
Rot. Bonds6

About [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate

[5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 20615317) has the molecular formula C16H23F5O5 and a molecular weight of 390.35 g/mol. Its IUPAC name is [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
PubChem CID20615317
Molecular FormulaC16H23F5O5
Molecular Weight390.35 g/mol
Exact Mass390.15
IUPAC Name[5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCCCC1CCC(C(F)(F)OC2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C16H23F5O5/c1-2-3-10-4-6-11(7-5-10)16(20,21)26-12-8-23-14(24-9-12)25-13(22)15(17,18)19/h10-12,14H,2-9H2,1H3
InChIKeyDKWXPAJUTHJCER-UHFFFAOYSA-N
XLogP4.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (CID 20615317) is [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is CCCC1CCC(C(F)(F)OC2COC(OC(=O)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is DKWXPAJUTHJCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F5O5/c1-2-3-10-4-6-11(7-5-10)16(20,21)26-12-8-23-14(24-9-12)25-13(22)15(17,18)19/h10-12,14H,2-9H2,1H3.
What are the key properties of [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
[5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 390.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[difluoro-(4-propylcyclohexyl)methoxy]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).