ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate

C19H13F8NO3 — CID 122467251

IUPACethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)c(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C19H13F8NO3/c1-2-31-12(30)6-8-3-4-10(20)9(5-8)7-11(29)28-18-16(23)14(21)13(19(25,26)27)15(22)17(18)24/h3-5H,2,6-7H2,1H3,(H,28,29)
InChIKeyININDWMYUASDPD-UHFFFAOYSA-N
MW455.30 g/mol
LogP4.69
Rot. Bonds6

About ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate

ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate (PubChem CID 122467251) has the molecular formula C19H13F8NO3 and a molecular weight of 455.30 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
PubChem CID122467251
Molecular FormulaC19H13F8NO3
Molecular Weight455.30 g/mol
Exact Mass455.08
IUPAC Nameethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)c(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
InChIInChI=1S/C19H13F8NO3/c1-2-31-12(30)6-8-3-4-10(20)9(5-8)7-11(29)28-18-16(23)14(21)13(19(25,26)27)15(22)17(18)24/h3-5H,2,6-7H2,1H3,(H,28,29)
InChIKeyININDWMYUASDPD-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
CID 122467349
ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
CID 122467207
ethyl 2-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]acetate
CID 171030043
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588
1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
CID 144913560
methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate
CID 122443673
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 162594959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate (CID 122467251) is ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate is CCOC(=O)Cc1ccc(F)c(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1.
What is the InChIKey of ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
The InChIKey is ININDWMYUASDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F8NO3/c1-2-31-12(30)6-8-3-4-10(20)9(5-8)7-11(29)28-18-16(23)14(21)13(19(25,26)27)15(22)17(18)24/h3-5H,2,6-7H2,1H3,(H,28,29).
What are the key properties of ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate has a molecular weight of 455.30 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate is sourced from PubChem (CID 122467251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).