2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate

C17H17F3N2O3 — CID 155405952

IUPAC2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate
SMILESCN(CCOC=O)Cc1cncc(-c2ccc(F)c(OC(F)F)c2)c1
InChIInChI=1S/C17H17F3N2O3/c1-22(4-5-24-11-23)10-12-6-14(9-21-8-12)13-2-3-15(18)16(7-13)25-17(19)20/h2-3,6-9,11,17H,4-5,10H2,1H3
InChIKeyHTYNYUKLUVSAOP-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.09
Rot. Bonds9

About 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate

2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate (PubChem CID 155405952) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate.

Molecular Properties

Compound Name2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate
PubChem CID155405952
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate
SMILESCN(CCOC=O)Cc1cncc(-c2ccc(F)c(OC(F)F)c2)c1
InChIInChI=1S/C17H17F3N2O3/c1-22(4-5-24-11-23)10-12-6-14(9-21-8-12)13-2-3-15(18)16(7-13)25-17(19)20/h2-3,6-9,11,17H,4-5,10H2,1H3
InChIKeyHTYNYUKLUVSAOP-UHFFFAOYSA-N
XLogP3.09
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate?
The IUPAC name of 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate (CID 155405952) is 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate.
What is the SMILES notation for 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate?
The canonical SMILES for 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate is CN(CCOC=O)Cc1cncc(-c2ccc(F)c(OC(F)F)c2)c1.
What is the InChIKey of 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate?
The InChIKey is HTYNYUKLUVSAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-22(4-5-24-11-23)10-12-6-14(9-21-8-12)13-2-3-15(18)16(7-13)25-17(19)20/h2-3,6-9,11,17H,4-5,10H2,1H3.
What are the key properties of 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate?
2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate has a molecular weight of 354.33 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(difluoromethoxy)-4-fluorophenyl]-3-pyridinyl]methyl-methylamino]ethyl formate is sourced from PubChem (CID 155405952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).