1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene

C34H24F14O4 — CID 122542614

IUPAC1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene
SMILESCC(CCCOc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F)CCCOc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F
InChIInChI=1S/C34H24F14O4/c1-16(4-2-10-49-25-8-6-19(27(39)31(25)43)33(45,46)51-17-12-21(35)29(41)22(36)13-17)5-3-11-50-26-9-7-20(28(40)32(26)44)34(47,48)52-18-14-23(37)30(42)24(38)15-18/h6-9,12-16H,2-5,10-11H2,1H3
InChIKeyXBQLJKHCYSQPRX-UHFFFAOYSA-N
MW762.53 g/mol
LogP10.99
Rot. Bonds16

About 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene (PubChem CID 122542614) has the molecular formula C34H24F14O4 and a molecular weight of 762.53 g/mol. Its IUPAC name is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene
PubChem CID122542614
Molecular FormulaC34H24F14O4
Molecular Weight762.53 g/mol
Exact Mass762.15
IUPAC Name1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene
SMILESCC(CCCOc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F)CCCOc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F
InChIInChI=1S/C34H24F14O4/c1-16(4-2-10-49-25-8-6-19(27(39)31(25)43)33(45,46)51-17-12-21(35)29(41)22(36)13-17)5-3-11-50-26-9-7-20(28(40)32(26)44)34(47,48)52-18-14-23(37)30(42)24(38)15-18/h6-9,12-16H,2-5,10-11H2,1H3
InChIKeyXBQLJKHCYSQPRX-UHFFFAOYSA-N
XLogP10.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.53
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[[2-fluoro-4-(4-methylphenyl)phenyl]methoxy]benzene
CID 129159545
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
1-[(2,3-difluoro-4-propoxyphenoxy)-difluoromethyl]-4-ethoxy-2,3-difluorobenzene
CID 20576213
2-[[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2,3-difluorophenoxy]methyl]-5-methyl-1,3-dioxane
CID 129159372
4-[(4-ethoxy-2,3-difluorophenyl)-difluoromethoxy]phenol
CID 145151828
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
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
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluorobenzene
CID 54461993
2,3-difluoro-1,4-bis(4-fluorohexoxy)benzene
CID 153282509
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene?
The IUPAC name of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene (CID 122542614) is 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene.
What is the SMILES notation for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene?
The canonical SMILES for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene is CC(CCCOc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F)CCCOc1ccc(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1F.
What is the InChIKey of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene?
The InChIKey is XBQLJKHCYSQPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F14O4/c1-16(4-2-10-49-25-8-6-19(27(39)31(25)43)33(45,46)51-17-12-21(35)29(41)22(36)13-17)5-3-11-50-26-9-7-20(28(40)32(26)44)34(47,48)52-18-14-23(37)30(42)24(38)15-18/h6-9,12-16H,2-5,10-11H2,1H3.
What are the key properties of 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene?
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene has a molecular weight of 762.53 g/mol, XLogP of 10.99, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[7-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenoxy]-4-methylheptoxy]-2,3-difluorobenzene is sourced from PubChem (CID 122542614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).