methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate

C16H11F5O3 — CID 142415405

IUPACmethyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H11F5O3/c1-23-14(22)10-2-6-12(7-3-10)24-13-8-4-11(5-9-13)15(17,18)16(19,20)21/h2-9H,1H3
InChIKeyMNDMTLIFMRXVRJ-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.92
Rot. Bonds4

About methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate

methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate (PubChem CID 142415405) has the molecular formula C16H11F5O3 and a molecular weight of 346.25 g/mol. Its IUPAC name is methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
PubChem CID142415405
Molecular FormulaC16H11F5O3
Molecular Weight346.25 g/mol
Exact Mass346.06
IUPAC Namemethyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H11F5O3/c1-23-14(22)10-2-6-12(7-3-10)24-13-8-4-11(5-9-13)15(17,18)16(19,20)21/h2-9H,1H3
InChIKeyMNDMTLIFMRXVRJ-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415335
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzoate
CID 71320857
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
ethane;methyl 4-(1,1-difluoro-2-methoxy-2-oxoethyl)benzoate
CID 143517115
methyl 4-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoyloxy]benzoate
CID 150992309
methyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 147220326
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
methyl 4-[2-(4-methoxyphenyl)propan-2-yl]benzoate
CID 122488284
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
The IUPAC name of methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate (CID 142415405) is methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
The canonical SMILES for methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
The InChIKey is MNDMTLIFMRXVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O3/c1-23-14(22)10-2-6-12(7-3-10)24-13-8-4-11(5-9-13)15(17,18)16(19,20)21/h2-9H,1H3.
What are the key properties of methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate has a molecular weight of 346.25 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate is sourced from PubChem (CID 142415405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).