methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate

C16H10F6O3 — CID 142415335

IUPACmethyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C16H10F6O3/c1-24-14(23)9-2-7-13(12(17)8-9)25-11-5-3-10(4-6-11)15(18,19)16(20,21)22/h2-8H,1H3
InChIKeyYLFPZPQTNCUYGL-UHFFFAOYSA-N
MW364.24 g/mol
LogP5.06
Rot. Bonds4

About methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate

methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate (PubChem CID 142415335) has the molecular formula C16H10F6O3 and a molecular weight of 364.24 g/mol. Its IUPAC name is methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
PubChem CID142415335
Molecular FormulaC16H10F6O3
Molecular Weight364.24 g/mol
Exact Mass364.05
IUPAC Namemethyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C16H10F6O3/c1-24-14(23)9-2-7-13(12(17)8-9)25-11-5-3-10(4-6-11)15(18,19)16(20,21)22/h2-8H,1H3
InChIKeyYLFPZPQTNCUYGL-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.06
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

3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzamide
CID 146305959
methyl 4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate
CID 142415405
methyl 4-(4-acetyl-2-fluorophenoxy)benzoate
CID 60674012
methyl 4-(4-cyclopropylphenoxy)-3-fluorobenzoate
CID 142415157
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
3-fluoro-4-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]benzamide
CID 158189564
methyl 4-[2-fluoro-4-[1-(1,1,2,2,2-pentafluoroethyl)cyclopropyl]phenoxy]benzoate
CID 142414802
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
The IUPAC name of methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate (CID 142415335) is methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)F)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
The InChIKey is YLFPZPQTNCUYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O3/c1-24-14(23)9-2-7-13(12(17)8-9)25-11-5-3-10(4-6-11)15(18,19)16(20,21)22/h2-8H,1H3.
What are the key properties of methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate?
methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate has a molecular weight of 364.24 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[4-(1,1,2,2,2-pentafluoroethyl)phenoxy]benzoate is sourced from PubChem (CID 142415335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).