5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

C21H27F3N2O4 — CID 135122848

IUPAC5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
SMILESCCOC(COc1c(C)cc(N(C)c2ccc(OC(F)(F)F)cc2)nc1C)OCC
InChIInChI=1S/C21H27F3N2O4/c1-6-27-19(28-7-2)13-29-20-14(3)12-18(25-15(20)4)26(5)16-8-10-17(11-9-16)30-21(22,23)24/h8-12,19H,6-7,13H2,1-5H3
InChIKeyXGJLDMDMSYSFND-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.14
Rot. Bonds10

About 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine

5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine (PubChem CID 135122848) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
PubChem CID135122848
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
SMILESCCOC(COc1c(C)cc(N(C)c2ccc(OC(F)(F)F)cc2)nc1C)OCC
InChIInChI=1S/C21H27F3N2O4/c1-6-27-19(28-7-2)13-29-20-14(3)12-18(25-15(20)4)26(5)16-8-10-17(11-9-16)30-21(22,23)24/h8-12,19H,6-7,13H2,1-5H3
InChIKeyXGJLDMDMSYSFND-UHFFFAOYSA-N
XLogP5.14
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
The IUPAC name of 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine (CID 135122848) is 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine.
What is the SMILES notation for 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
The canonical SMILES for 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine is CCOC(COc1c(C)cc(N(C)c2ccc(OC(F)(F)F)cc2)nc1C)OCC.
What is the InChIKey of 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
The InChIKey is XGJLDMDMSYSFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O4/c1-6-27-19(28-7-2)13-29-20-14(3)12-18(25-15(20)4)26(5)16-8-10-17(11-9-16)30-21(22,23)24/h8-12,19H,6-7,13H2,1-5H3.
What are the key properties of 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine?
5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine has a molecular weight of 428.45 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-diethoxyethoxy)-N,4,6-trimethyl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine is sourced from PubChem (CID 135122848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).