2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane

C30H41ClF6O2 — CID 18344167

IUPAC2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C2CCC(C(F)(F)CC3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C30H41ClF6O2/c1-2-3-4-5-20-17-38-28(39-18-20)22-10-12-24(13-11-22)29(34,35)16-19-6-8-21(9-7-19)23-14-25(32)27(26(33)15-23)30(31,36)37/h14-15,19-22,24,28H,2-13,16-18H2,1H3
InChIKeyDHWWXDMYWKRRSA-UHFFFAOYSA-N
MW583.10 g/mol
LogP9.93
Rot. Bonds10

About 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane

2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane (PubChem CID 18344167) has the molecular formula C30H41ClF6O2 and a molecular weight of 583.10 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane
PubChem CID18344167
Molecular FormulaC30H41ClF6O2
Molecular Weight583.10 g/mol
Exact Mass582.27
IUPAC Name2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C2CCC(C(F)(F)CC3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C30H41ClF6O2/c1-2-3-4-5-20-17-38-28(39-18-20)22-10-12-24(13-11-22)29(34,35)16-19-6-8-21(9-7-19)23-14-25(32)27(26(33)15-23)30(31,36)37/h14-15,19-22,24,28H,2-13,16-18H2,1H3
InChIKeyDHWWXDMYWKRRSA-UHFFFAOYSA-N
XLogP9.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane (CID 18344167) is 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(C2CCC(C(F)(F)CC3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The InChIKey is DHWWXDMYWKRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClF6O2/c1-2-3-4-5-20-17-38-28(39-18-20)22-10-12-24(13-11-22)29(34,35)16-19-6-8-21(9-7-19)23-14-25(32)27(26(33)15-23)30(31,36)37/h14-15,19-22,24,28H,2-13,16-18H2,1H3.
What are the key properties of 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane?
2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane has a molecular weight of 583.10 g/mol, XLogP of 9.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-1,1-difluoroethyl]cyclohexyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 18344167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).