ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

C52H39BrF18O9 — CID 160891902

IUPACethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCCOC(=O)C(Br)c1cccc(C(F)(F)F)c1.CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=C(O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O3.C16H10F6O3.C11H10BrF3O2.C7H5F3O/c1-2-26-16(25)15(11-4-3-5-13(10-11)18(22,23)24)27-14-8-6-12(7-9-14)17(19,20)21;17-15(18,19)10-4-6-12(7-5-10)25-13(14(23)24)9-2-1-3-11(8-9)16(20,21)22;1-2-17-10(16)9(12)7-4-3-5-8(6-7)11(13,14)15;8-7(9,10)5-1-3-6(11)4-2-5/h3-10,15H,2H2,1H3;1-8,13H,(H,23,24);3-6,9H,2H2,1H3;1-4,11H
InChIKeySOJNNIFYQQHZPB-UHFFFAOYSA-N
MW1229.74 g/mol
LogP16.45
Rot. Bonds12

About ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid

ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 160891902) has the molecular formula C52H39BrF18O9 and a molecular weight of 1229.74 g/mol. Its IUPAC name is ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Nameethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID160891902
Molecular FormulaC52H39BrF18O9
Molecular Weight1229.74 g/mol
Exact Mass1228.15
IUPAC Nameethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESCCOC(=O)C(Br)c1cccc(C(F)(F)F)c1.CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=C(O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F6O3.C16H10F6O3.C11H10BrF3O2.C7H5F3O/c1-2-26-16(25)15(11-4-3-5-13(10-11)18(22,23)24)27-14-8-6-12(7-9-14)17(19,20)21;17-15(18,19)10-4-6-12(7-5-10)25-13(14(23)24)9-2-1-3-11(8-9)16(20,21)22;1-2-17-10(16)9(12)7-4-3-5-8(6-7)11(13,14)15;8-7(9,10)5-1-3-6(11)4-2-5/h3-10,15H,2H2,1H3;1-8,13H,(H,23,24);3-6,9H,2H2,1H3;1-4,11H
InChIKeySOJNNIFYQQHZPB-UHFFFAOYSA-N
XLogP16.45
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.74
LogP ≤ 516.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
CID 87618291
CID 87618291
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 59713024
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl cyanide
CID 59713010
2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetaldehyde;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetyl chloride
CID 160786953
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
CID 70376561
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
lithium;alumane;ethyl 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;hydride;2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]ethanol
CID 159900377
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540648

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 160891902) is ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is CCOC(=O)C(Br)c1cccc(C(F)(F)F)c1.CCOC(=O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.O=C(O)C(Oc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1.Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is SOJNNIFYQQHZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6O3.C16H10F6O3.C11H10BrF3O2.C7H5F3O/c1-2-26-16(25)15(11-4-3-5-13(10-11)18(22,23)24)27-14-8-6-12(7-9-14)17(19,20)21;17-15(18,19)10-4-6-12(7-5-10)25-13(14(23)24)9-2-1-3-11(8-9)16(20,21)22;1-2-17-10(16)9(12)7-4-3-5-8(6-7)11(13,14)15;8-7(9,10)5-1-3-6(11)4-2-5/h3-10,15H,2H2,1H3;1-8,13H,(H,23,24);3-6,9H,2H2,1H3;1-4,11H.
What are the key properties of ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid?
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 1229.74 g/mol, XLogP of 16.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate;ethyl 2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetate;4-(trifluoromethyl)phenol;2-[4-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 160891902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).