ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate

C19H18F6N2O3 — CID 10026015

IUPACethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate
SMILESCCOC(=O)CN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O3/c1-2-30-16(28)12-27(11-13-4-3-9-26-10-13)15-7-5-14(6-8-15)17(29,18(20,21)22)19(23,24)25/h3-10,29H,2,11-12H2,1H3
InChIKeyNLDWVYLNNCHJCN-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.96
Rot. Bonds7

About ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate

ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate (PubChem CID 10026015) has the molecular formula C19H18F6N2O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate
PubChem CID10026015
Molecular FormulaC19H18F6N2O3
Molecular Weight436.35 g/mol
Exact Mass436.12
IUPAC Nameethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate
SMILESCCOC(=O)CN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O3/c1-2-30-16(28)12-27(11-13-4-3-9-26-10-13)15-7-5-14(6-8-15)17(29,18(20,21)22)19(23,24)25/h3-10,29H,2,11-12H2,1H3
InChIKeyNLDWVYLNNCHJCN-UHFFFAOYSA-N
XLogP3.96
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate (CID 10026015) is ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate is CCOC(=O)CN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate?
The InChIKey is NLDWVYLNNCHJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O3/c1-2-30-16(28)12-27(11-13-4-3-9-26-10-13)15-7-5-14(6-8-15)17(29,18(20,21)22)19(23,24)25/h3-10,29H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate?
ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate has a molecular weight of 436.35 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(pyridin-3-ylmethyl)anilino]acetate is sourced from PubChem (CID 10026015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).