[1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate

C19H16F7NO2 — CID 11015376

IUPAC[1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate
SMILESCC(=O)OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C19H16F7NO2/c1-12(28)29-17(19(24,25)26)11-27(16-7-3-6-15(20)9-16)10-13-4-2-5-14(8-13)18(21,22)23/h2-9,17H,10-11H2,1H3
InChIKeyUZOXGZIPJWPNMB-UHFFFAOYSA-N
MW423.33 g/mol
LogP5.35
Rot. Bonds6

About [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate

[1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate (PubChem CID 11015376) has the molecular formula C19H16F7NO2 and a molecular weight of 423.33 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate
PubChem CID11015376
Molecular FormulaC19H16F7NO2
Molecular Weight423.33 g/mol
Exact Mass423.11
IUPAC Name[1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate
SMILESCC(=O)OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C19H16F7NO2/c1-12(28)29-17(19(24,25)26)11-27(16-7-3-6-15(20)9-16)10-13-4-2-5-14(8-13)18(21,22)23/h2-9,17H,10-11H2,1H3
InChIKeyUZOXGZIPJWPNMB-UHFFFAOYSA-N
XLogP5.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.33
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate?
The IUPAC name of [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate (CID 11015376) is [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate.
What is the SMILES notation for [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate?
The canonical SMILES for [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate is CC(=O)OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate?
The InChIKey is UZOXGZIPJWPNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7NO2/c1-12(28)29-17(19(24,25)26)11-27(16-7-3-6-15(20)9-16)10-13-4-2-5-14(8-13)18(21,22)23/h2-9,17H,10-11H2,1H3.
What are the key properties of [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate?
[1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate has a molecular weight of 423.33 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-[3-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-yl] acetate is sourced from PubChem (CID 11015376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).