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

C29H25F9O3 — CID 18344128

IUPAC2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C(F)(F)Cc2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C29H25F9O3/c1-2-3-17-14-39-27(40-15-17)28(35,36)13-16-4-6-18(7-5-16)19-8-9-21(22(30)10-19)20-11-23(31)25(24(32)12-20)41-29(37,38)26(33)34/h4-12,17,26-27H,2-3,13-15H2,1H3
InChIKeyQBAIJNAXQPYTBZ-UHFFFAOYSA-N
MW592.50 g/mol
LogP8.64
Rot. Bonds10

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

2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane (PubChem CID 18344128) has the molecular formula C29H25F9O3 and a molecular weight of 592.50 g/mol. Its IUPAC name is 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane
PubChem CID18344128
Molecular FormulaC29H25F9O3
Molecular Weight592.50 g/mol
Exact Mass592.17
IUPAC Name2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C(F)(F)Cc2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C29H25F9O3/c1-2-3-17-14-39-27(40-15-17)28(35,36)13-16-4-6-18(7-5-16)19-8-9-21(22(30)10-19)20-11-23(31)25(24(32)12-20)41-29(37,38)26(33)34/h4-12,17,26-27H,2-3,13-15H2,1H3
InChIKeyQBAIJNAXQPYTBZ-UHFFFAOYSA-N
XLogP8.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.50
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl
CID 20654145
Benzene, 1-ethoxy-2,3-difluoro-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 11417199
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
4''-Butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 58051774
Benzene, 2,3-difluoro-1-propoxy-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-
CID 58471750
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-[Difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl
CID 59582833
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-2',3,5-trifluoro-4''-propyl-1,1':4',1''-terphenyl
CID 59856380

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane (CID 18344128) is 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane is CCCC1COC(C(F)(F)Cc2ccc(-c3ccc(-c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
The InChIKey is QBAIJNAXQPYTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F9O3/c1-2-3-17-14-39-27(40-15-17)28(35,36)13-16-4-6-18(7-5-16)19-8-9-21(22(30)10-19)20-11-23(31)25(24(32)12-20)41-29(37,38)26(33)34/h4-12,17,26-27H,2-3,13-15H2,1H3.
What are the key properties of 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane?
2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane has a molecular weight of 592.50 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-fluorophenyl]phenyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).