2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane

C18H21ClF4O3 — CID 90296477

IUPAC2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane
SMILESCCCC1CCC(C(F)(F)Oc2cc(F)c(O/C=C/CF)c(Cl)c2)OC1
InChIInChI=1S/C18H21ClF4O3/c1-2-4-12-5-6-16(25-11-12)18(22,23)26-13-9-14(19)17(15(21)10-13)24-8-3-7-20/h3,8-10,12,16H,2,4-7,11H2,1H3/b8-3+
InChIKeyTUCVKOSXILSJDO-FPYGCLRLSA-N
MW396.81 g/mol
LogP5.91
Rot. Bonds8

About 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane

2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane (PubChem CID 90296477) has the molecular formula C18H21ClF4O3 and a molecular weight of 396.81 g/mol. Its IUPAC name is 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane.

Molecular Properties

Compound Name2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane
PubChem CID90296477
Molecular FormulaC18H21ClF4O3
Molecular Weight396.81 g/mol
Exact Mass396.11
IUPAC Name2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane
SMILESCCCC1CCC(C(F)(F)Oc2cc(F)c(O/C=C/CF)c(Cl)c2)OC1
InChIInChI=1S/C18H21ClF4O3/c1-2-4-12-5-6-16(25-11-12)18(22,23)26-13-9-14(19)17(15(21)10-13)24-8-3-7-20/h3,8-10,12,16H,2,4-7,11H2,1H3/b8-3+
InChIKeyTUCVKOSXILSJDO-FPYGCLRLSA-N
XLogP5.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.81
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-3,5-difluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280423
2-[[4-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]-5-propyloxane
CID 89280353
2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 126501483
5-[difluoro-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(fluoromethoxy)benzene
CID 134222349
1-[[3-chloro-5-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 123620246
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
2-(3,3-difluoro-2-iodoprop-1-enoxy)-5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluorobenzene
CID 123707380
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,3-difluoro-2-methylbenzene;ethane
CID 144714424
2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 90293857
2-[(3,4-difluorophenoxy)-difluoromethyl]-5-propyloxolane
CID 58555668
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]cyclohexyl]-5-propyloxane
CID 90180284
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 134222409

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane?
The IUPAC name of 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane (CID 90296477) is 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane.
What is the SMILES notation for 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane?
The canonical SMILES for 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane is CCCC1CCC(C(F)(F)Oc2cc(F)c(O/C=C/CF)c(Cl)c2)OC1.
What is the InChIKey of 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane?
The InChIKey is TUCVKOSXILSJDO-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H21ClF4O3/c1-2-4-12-5-6-16(25-11-12)18(22,23)26-13-9-14(19)17(15(21)10-13)24-8-3-7-20/h3,8-10,12,16H,2,4-7,11H2,1H3/b8-3+.
What are the key properties of 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane?
2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane has a molecular weight of 396.81 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-fluoro-4-[(E)-3-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-5-propyloxane is sourced from PubChem (CID 90296477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).