[5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate

C19H31F3O4 — CID 20615281

IUPAC[5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
SMILESO=C(OC1OCC(C2CCC(CCCCCCCF)CC2)CO1)C(F)F
InChIInChI=1S/C19H31F3O4/c20-11-5-3-1-2-4-6-14-7-9-15(10-8-14)16-12-24-19(25-13-16)26-18(23)17(21)22/h14-17,19H,1-13H2
InChIKeyJDTAZNWHQZQKRG-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.86
Rot. Bonds10

About [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate

[5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate (PubChem CID 20615281) has the molecular formula C19H31F3O4 and a molecular weight of 380.45 g/mol. Its IUPAC name is [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
PubChem CID20615281
Molecular FormulaC19H31F3O4
Molecular Weight380.45 g/mol
Exact Mass380.22
IUPAC Name[5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
SMILESO=C(OC1OCC(C2CCC(CCCCCCCF)CC2)CO1)C(F)F
InChIInChI=1S/C19H31F3O4/c20-11-5-3-1-2-4-6-14-7-9-15(10-8-14)16-12-24-19(25-13-16)26-18(23)17(21)22/h14-17,19H,1-13H2
InChIKeyJDTAZNWHQZQKRG-UHFFFAOYSA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
The IUPAC name of [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate (CID 20615281) is [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate.
What is the SMILES notation for [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
The canonical SMILES for [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate is O=C(OC1OCC(C2CCC(CCCCCCCF)CC2)CO1)C(F)F.
What is the InChIKey of [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
The InChIKey is JDTAZNWHQZQKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3O4/c20-11-5-3-1-2-4-6-14-7-9-15(10-8-14)16-12-24-19(25-13-16)26-18(23)17(21)22/h14-17,19H,1-13H2.
What are the key properties of [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate?
[5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate has a molecular weight of 380.45 g/mol, XLogP of 4.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(7-fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate is sourced from PubChem (CID 20615281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).