2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene

C21H17F9O2 — CID 123841253

IUPAC2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(OC=CC(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C21H17F9O2/c1-2-3-4-5-12-8-14(22)18(15(23)9-12)21(29,30)32-13-10-16(24)19(17(25)11-13)31-7-6-20(26,27)28/h6-11H,2-5H2,1H3
InChIKeyQLJWIZHQXRCFNU-UHFFFAOYSA-N
MW472.35 g/mol
LogP7.56
Rot. Bonds9

About 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene

2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene (PubChem CID 123841253) has the molecular formula C21H17F9O2 and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
PubChem CID123841253
Molecular FormulaC21H17F9O2
Molecular Weight472.35 g/mol
Exact Mass472.11
IUPAC Name2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
SMILESCCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(OC=CC(F)(F)F)c(F)c2)c(F)c1
InChIInChI=1S/C21H17F9O2/c1-2-3-4-5-12-8-14(22)18(15(23)9-12)21(29,30)32-13-10-16(24)19(17(25)11-13)31-7-6-20(26,27)28/h6-11H,2-5H2,1H3
InChIKeyQLJWIZHQXRCFNU-UHFFFAOYSA-N
XLogP7.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.35
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293801
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
1-chloro-5-[(2,6-difluoro-4-pentylphenyl)-difluoromethoxy]-2-(3,3-difluoroprop-1-enoxy)-3-fluorobenzene
CID 123883725
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 123260273
2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90293769
2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 59329628
2-[[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 123990446
1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 90293824
5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene
CID 123269571
2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 90293857
5-(4-butyl-2-fluorophenyl)-2-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 159916972
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]benzene
CID 59329528

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
The IUPAC name of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene (CID 123841253) is 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(OC=CC(F)(F)F)c(F)c2)c(F)c1.
What is the InChIKey of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
The InChIKey is QLJWIZHQXRCFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F9O2/c1-2-3-4-5-12-8-14(22)18(15(23)9-12)21(29,30)32-13-10-16(24)19(17(25)11-13)31-7-6-20(26,27)28/h6-11H,2-5H2,1H3.
What are the key properties of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene?
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene has a molecular weight of 472.35 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene is sourced from PubChem (CID 123841253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).