2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane

C31H35F9O3 — CID 18344125

IUPAC2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2COC(C(F)(F)Cc3ccc(-c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)c(F)c3)OC2)CC1
InChIInChI=1S/C31H35F9O3/c1-2-3-4-5-18-6-9-20(10-7-18)22-16-41-29(42-17-22)30(37,38)15-19-8-11-23(24(32)12-19)21-13-25(33)27(26(34)14-21)43-31(39,40)28(35)36/h8,11-14,18,20,22,28-29H,2-7,9-10,15-17H2,1H3
InChIKeyUQFRICHYNASHSX-UHFFFAOYSA-N
MW626.60 g/mol
LogP9.56
Rot. Bonds12

About 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane

2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (PubChem CID 18344125) has the molecular formula C31H35F9O3 and a molecular weight of 626.60 g/mol. Its IUPAC name is 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
PubChem CID18344125
Molecular FormulaC31H35F9O3
Molecular Weight626.60 g/mol
Exact Mass626.24
IUPAC Name2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2COC(C(F)(F)Cc3ccc(-c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)c(F)c3)OC2)CC1
InChIInChI=1S/C31H35F9O3/c1-2-3-4-5-18-6-9-20(10-7-18)22-16-41-29(42-17-22)30(37,38)15-19-8-11-23(24(32)12-19)21-13-25(33)27(26(34)14-21)43-31(39,40)28(35)36/h8,11-14,18,20,22,28-29H,2-7,9-10,15-17H2,1H3
InChIKeyUQFRICHYNASHSX-UHFFFAOYSA-N
XLogP9.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

Benzene, 1-ethoxy-2,3-difluoro-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 11417199
4beta-(3-Fluoro-4-trifluoromethoxyphenyl)-4'beta-pentyl-1alpha,1'alpha-bicyclohexane
CID 14985102
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
3~4~-Ethoxy-3~2~,3~3~-difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~-hexahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 18681376
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
CID 19103501
Cpgu 3OT
CID 20736014
Benzene, 2,3-difluoro-1-propoxy-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-
CID 58471750
1-Ethoxy-2,3-difluor-4-(4-(trans-4-pentylcyclohexyl)phenylet hinyl)-benzol
CID 58731453
5-Ethyl-2-[3',5'-difluoro-4'-[difluoro(3,4,5-trifluorophenoxy)methyl]-1,1'-biphenyl-4-yl]tetrahydro-2H-pyran
CID 58995748
4-Ethoxy-4'-(4-ethylcyclohexyl)-2,3-difluorobiphenyl
CID 58997815
4-Ethoxy-2,3-difluoro-4'-propyl-1,1'-biphenyl
CID 68642346
2-[4'-[Difluoro(3,4,5-trifluorophenoxy)methyl]-3',5'-difluoro-1,1'-biphenyl-4-yl]-5-propyltetrahydro-2H-pyran
CID 57957986

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane (CID 18344125) is 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is CCCCCC1CCC(C2COC(C(F)(F)Cc3ccc(-c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)c(F)c3)OC2)CC1.
What is the InChIKey of 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?
The InChIKey is UQFRICHYNASHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F9O3/c1-2-3-4-5-18-6-9-20(10-7-18)22-16-41-29(42-17-22)30(37,38)15-19-8-11-23(24(32)12-19)21-13-25(33)27(26(34)14-21)43-31(39,40)28(35)36/h8,11-14,18,20,22,28-29H,2-7,9-10,15-17H2,1H3.
What are the key properties of 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane?
2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane has a molecular weight of 626.60 g/mol, XLogP of 9.56, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]-1,1-difluoroethyl]-5-(4-pentylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 18344125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).