ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate

C19H21F3N2O3 — CID 71628107

IUPACethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1
InChIInChI=1S/C19H21F3N2O3/c1-5-26-18(25)12(2)27-15-8-6-7-13(9-15)16-10-14(19(20,21)22)11-17(23-16)24(3)4/h6-12H,5H2,1-4H3
InChIKeyRRNBEWOIXIIEOE-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.16
Rot. Bonds6

About ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate

ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate (PubChem CID 71628107) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
PubChem CID71628107
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Nameethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1
InChIInChI=1S/C19H21F3N2O3/c1-5-26-18(25)12(2)27-15-8-6-7-13(9-15)16-10-14(19(20,21)22)11-17(23-16)24(3)4/h6-12H,5H2,1-4H3
InChIKeyRRNBEWOIXIIEOE-UHFFFAOYSA-N
XLogP4.16
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate (CID 71628107) is ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1.
What is the InChIKey of ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate?
The InChIKey is RRNBEWOIXIIEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-5-26-18(25)12(2)27-15-8-6-7-13(9-15)16-10-14(19(20,21)22)11-17(23-16)24(3)4/h6-12H,5H2,1-4H3.
What are the key properties of ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate?
ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate has a molecular weight of 382.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 71628107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).