2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate

C30H18F10O5 — CID 157338042

IUPAC2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1.O=CC(F)(F)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C16H11F5O3.C14H7F5O2/c1-2-23-15(22)16(20,21)24-11-5-3-9(4-6-11)10-7-12(17)14(19)13(18)8-10;15-11-5-9(6-12(16)13(11)17)8-1-3-10(4-2-8)21-14(18,19)7-20/h3-8H,2H2,1H3;1-7H
InChIKeyBGBMKESAQXWITL-UHFFFAOYSA-N
MW648.45 g/mol
LogP8.25
Rot. Bonds9

About 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate

2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate (PubChem CID 157338042) has the molecular formula C30H18F10O5 and a molecular weight of 648.45 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate.

Molecular Properties

Compound Name2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate
PubChem CID157338042
Molecular FormulaC30H18F10O5
Molecular Weight648.45 g/mol
Exact Mass648.10
IUPAC Name2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate
SMILESCCOC(=O)C(F)(F)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1.O=CC(F)(F)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C16H11F5O3.C14H7F5O2/c1-2-23-15(22)16(20,21)24-11-5-3-9(4-6-11)10-7-12(17)14(19)13(18)8-10;15-11-5-9(6-12(16)13(11)17)8-1-3-10(4-2-8)21-14(18,19)7-20/h3-8H,2H2,1H3;1-7H
InChIKeyBGBMKESAQXWITL-UHFFFAOYSA-N
XLogP8.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.45
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chloro-3-fluorophenoxy)-2,2-difluoroacetate
CID 82717095
ethyl 2,2-difluoro-2-[4-(hydroxymethyl)phenoxy]acetate
CID 66453718
ethyl 2,2-difluoro-2-(4-propoxyphenoxy)acetate
CID 66452413
ethyl 2,2-difluoro-2-(4-propylphenoxy)acetate
CID 66453939
ethyl 2-(4-butylphenoxy)-2,2-difluoroacetate
CID 113322624
ethyl 2,2-difluoro-2-(2-fluoro-4-formylphenoxy)acetate
CID 107685215
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
ethyl 2-(5-bromo-2-fluorophenoxy)-2,2-difluoroacetate
CID 114671586
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate?
The IUPAC name of 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate (CID 157338042) is 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate.
What is the SMILES notation for 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate?
The canonical SMILES for 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate is CCOC(=O)C(F)(F)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1.O=CC(F)(F)Oc1ccc(-c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate?
The InChIKey is BGBMKESAQXWITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O3.C14H7F5O2/c1-2-23-15(22)16(20,21)24-11-5-3-9(4-6-11)10-7-12(17)14(19)13(18)8-10;15-11-5-9(6-12(16)13(11)17)8-1-3-10(4-2-8)21-14(18,19)7-20/h3-8H,2H2,1H3;1-7H.
What are the key properties of 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate?
2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate has a molecular weight of 648.45 g/mol, XLogP of 8.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetaldehyde;ethyl 2,2-difluoro-2-[4-(3,4,5-trifluorophenyl)phenoxy]acetate is sourced from PubChem (CID 157338042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).