2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene

C41H32F20O4 — CID 122542654

IUPAC2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(OCCCCCCC(F)(F)CCCCCCOc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2F)cc(F)c1C(F)(F)F
InChIInChI=1S/C41H32F20O4/c42-25-17-23(18-26(43)33(25)38(52,53)54)64-40(58,59)35-29(46)13-21(14-30(35)47)62-11-7-3-1-5-9-37(50,51)10-6-2-4-8-12-63-22-15-31(48)36(32(49)16-22)41(60,61)65-24-19-27(44)34(28(45)20-24)39(55,56)57/h13-20H,1-12H2
InChIKeyYFHIFGCNYSILTO-UHFFFAOYSA-N
MW968.66 g/mol
LogP15.09
Rot. Bonds22

About 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene

2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene (PubChem CID 122542654) has the molecular formula C41H32F20O4 and a molecular weight of 968.66 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene
PubChem CID122542654
Molecular FormulaC41H32F20O4
Molecular Weight968.66 g/mol
Exact Mass968.20
IUPAC Name2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene
SMILESFc1cc(OC(F)(F)c2c(F)cc(OCCCCCCC(F)(F)CCCCCCOc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2F)cc(F)c1C(F)(F)F
InChIInChI=1S/C41H32F20O4/c42-25-17-23(18-26(43)33(25)38(52,53)54)64-40(58,59)35-29(46)13-21(14-30(35)47)62-11-7-3-1-5-9-37(50,51)10-6-2-4-8-12-63-22-15-31(48)36(32(49)16-22)41(60,61)65-24-19-27(44)34(28(45)20-24)39(55,56)57/h13-20H,1-12H2
InChIKeyYFHIFGCNYSILTO-UHFFFAOYSA-N
XLogP15.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.66
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene with MolForge

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Related Compounds

2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-5-[17-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-9-methylheptadecoxy]-1,3-difluorobenzene
CID 134273829
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 22440512
[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]boronic acid
CID 58444589
5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036882
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036823
5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036449
5-[difluoro-(2-fluorophenyl)methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 134474831
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
1-chloro-5-[[2,6-difluoro-4-(4-hexylphenyl)phenyl]-difluoromethoxy]-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-3-fluorobenzene
CID 59583252
2-[[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 89280295
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2,4,6-tris(3-phenylpropoxy)phenyl]benzene
CID 87064853
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-2,6-dimethylphenyl]propan-1-ol
CID 87064800

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene?
The IUPAC name of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene (CID 122542654) is 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene is Fc1cc(OC(F)(F)c2c(F)cc(OCCCCCCC(F)(F)CCCCCCOc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2F)cc(F)c1C(F)(F)F.
What is the InChIKey of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene?
The InChIKey is YFHIFGCNYSILTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F20O4/c42-25-17-23(18-26(43)33(25)38(52,53)54)64-40(58,59)35-29(46)13-21(14-30(35)47)62-11-7-3-1-5-9-37(50,51)10-6-2-4-8-12-63-22-15-31(48)36(32(49)16-22)41(60,61)65-24-19-27(44)34(28(45)20-24)39(55,56)57/h13-20H,1-12H2.
What are the key properties of 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene?
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene has a molecular weight of 968.66 g/mol, XLogP of 15.09, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-5-[13-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-7,7-difluorotridecoxy]-1,3-difluorobenzene is sourced from PubChem (CID 122542654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).