3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol

C32H12F14O3 — CID 143253093

IUPAC3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol
SMILESOc1cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c1
InChIInChI=1S/C32H12F14O3/c33-19-4-14(5-20(34)27(19)31(43,44)48-17-8-23(37)29(41)24(38)9-17)12-1-13(3-16(47)2-12)15-6-21(35)28(22(36)7-15)32(45,46)49-18-10-25(39)30(42)26(40)11-18/h1-11,47H
InChIKeyTZYQBXIROPGSAW-UHFFFAOYSA-N
MW710.42 g/mol
LogP10.37
Rot. Bonds8

About 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol

3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol (PubChem CID 143253093) has the molecular formula C32H12F14O3 and a molecular weight of 710.42 g/mol. Its IUPAC name is 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol.

Molecular Properties

Compound Name3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol
PubChem CID143253093
Molecular FormulaC32H12F14O3
Molecular Weight710.42 g/mol
Exact Mass710.06
IUPAC Name3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol
SMILESOc1cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c1
InChIInChI=1S/C32H12F14O3/c33-19-4-14(5-20(34)27(19)31(43,44)48-17-8-23(37)29(41)24(38)9-17)12-1-13(3-16(47)2-12)15-6-21(35)28(22(36)7-15)32(45,46)49-18-10-25(39)30(42)26(40)11-18/h1-11,47H
InChIKeyTZYQBXIROPGSAW-UHFFFAOYSA-N
XLogP10.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.42
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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
4''-Butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 58051774
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
2-(3-Phenoxy-benzyl)-naphthalen-1-ol
CID 15617851
tFPO-CF2-3cHdFB
CID 20654144
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4'-ethyl-3,5-difluoro-1,1'-biphenyl
CID 58402371
tFPO-CF2-3cHtFB
CID 101507841
tFPO-CF2-5cHtFB
CID 101507846
tFPO-CF2-4cHdFB
CID 117713181
tFPO-CF2-5cHdFB
CID 117713184
4-[Difluoro(3,4,5-trifluorophenoxy)methyl]-4''-ethyl-2',3,5-trifluoro-1,1':4',1''-terphenyl
CID 117713239

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol?
The IUPAC name of 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol (CID 143253093) is 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol.
What is the SMILES notation for 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol?
The canonical SMILES for 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol is Oc1cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)cc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)c1.
What is the InChIKey of 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol?
The InChIKey is TZYQBXIROPGSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F14O3/c33-19-4-14(5-20(34)27(19)31(43,44)48-17-8-23(37)29(41)24(38)9-17)12-1-13(3-16(47)2-12)15-6-21(35)28(22(36)7-15)32(45,46)49-18-10-25(39)30(42)26(40)11-18/h1-11,47H.
What are the key properties of 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol?
3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol has a molecular weight of 710.42 g/mol, XLogP of 10.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenol is sourced from PubChem (CID 143253093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).