2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol

C20H13F5O3 — CID 87333751

IUPAC2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol
SMILESOc1ccccc1-c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C20H13F5O3/c21-19(22,23)20(24,25)28-15-10-8-14(9-11-15)27-16-5-3-4-13(12-16)17-6-1-2-7-18(17)26/h1-12,26H
InChIKeyFEOQMYWCTDAJOK-UHFFFAOYSA-N
MW396.31 g/mol
LogP6.39
Rot. Bonds5

About 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol

2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol (PubChem CID 87333751) has the molecular formula C20H13F5O3 and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol.

Molecular Properties

Compound Name2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol
PubChem CID87333751
Molecular FormulaC20H13F5O3
Molecular Weight396.31 g/mol
Exact Mass396.08
IUPAC Name2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol
SMILESOc1ccccc1-c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1
InChIInChI=1S/C20H13F5O3/c21-19(22,23)20(24,25)28-15-10-8-14(9-11-15)27-16-5-3-4-13(12-16)17-6-1-2-7-18(17)26/h1-12,26H
InChIKeyFEOQMYWCTDAJOK-UHFFFAOYSA-N
XLogP6.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethoxy)phenyl]phenol
CID 23225048
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
3-[3-[4-(trifluoromethoxy)phenoxy]phenoxy]phenol
CID 54570273
5-fluoro-2-[3-(trifluoromethoxy)phenyl]phenol
CID 79018315
4-(3-phenoxyphenoxy)-2-(trifluoromethyl)phenol
CID 21466174
2-[3-[3-(2-aminophenyl)phenoxy]phenyl]aniline
CID 66972301
2-[2-(3-methoxyphenyl)phenyl]phenol
CID 135057832
1-phenoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 91805474
1-ethyl-2-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 90745916
3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one
CID 139767354
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]phosphanium tetrafluoroborate
CID 175387002

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol?
The IUPAC name of 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol (CID 87333751) is 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol.
What is the SMILES notation for 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol?
The canonical SMILES for 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol is Oc1ccccc1-c1cccc(Oc2ccc(OC(F)(F)C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol?
The InChIKey is FEOQMYWCTDAJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5O3/c21-19(22,23)20(24,25)28-15-10-8-14(9-11-15)27-16-5-3-4-13(12-16)17-6-1-2-7-18(17)26/h1-12,26H.
What are the key properties of 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol?
2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol has a molecular weight of 396.31 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,1,2,2,2-pentafluoroethoxy)phenoxy]phenyl]phenol is sourced from PubChem (CID 87333751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).