2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine

C19H27F3N2O7 — CID 177015285

IUPAC2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine
SMILESCC1OCCCC1Oc1cccc(C(F)(F)F)n1.O=CNCCOCCOCC(=O)O
InChIInChI=1S/C12H14F3NO2.C7H13NO5/c1-8-9(4-3-7-17-8)18-11-6-2-5-10(16-11)12(13,14)15;9-6-8-1-2-12-3-4-13-5-7(10)11/h2,5-6,8-9H,3-4,7H2,1H3;6H,1-5H2,(H,8,9)(H,10,11)
InChIKeyPTJGKGUBBHCELW-UHFFFAOYSA-N
MW452.43 g/mol
LogP1.90
Rot. Bonds11

About 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine

2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine (PubChem CID 177015285) has the molecular formula C19H27F3N2O7 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine
PubChem CID177015285
Molecular FormulaC19H27F3N2O7
Molecular Weight452.43 g/mol
Exact Mass452.18
IUPAC Name2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine
SMILESCC1OCCCC1Oc1cccc(C(F)(F)F)n1.O=CNCCOCCOCC(=O)O
InChIInChI=1S/C12H14F3NO2.C7H13NO5/c1-8-9(4-3-7-17-8)18-11-6-2-5-10(16-11)12(13,14)15;9-6-8-1-2-12-3-4-13-5-7(10)11/h2,5-6,8-9H,3-4,7H2,1H3;6H,1-5H2,(H,8,9)(H,10,11)
InChIKeyPTJGKGUBBHCELW-UHFFFAOYSA-N
XLogP1.90
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Dimethylamino-propyl)-2-(2-ethyl-6-methyl-pyridin-3-yloxy)-acetamide
CID 655103
1-[(3S)-3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 132253134
2-Piperidin-3-yloxy-6-(trifluoromethyl)pyridine
CID 62348720
Acetamide, N-(3-(dimethylamino)propyl)-2-((2-ethyl-6-methyl-3-pyridinyl)oxy)-, ethanedioate (1:2)
CID 2843268
(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-2-one
CID 164633469
2-(6-Trifluoromethyl-2-pyridinyloxy)butyric acid
CID 20069405
[6-(4-Fluorophenoxy)-2-pyridinyl]methyl 2-formamido-3-methylbutanoate
CID 57182607
tert-butyl (3S)-3-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]piperazine-1-carboxylate
CID 57743880
2,4-Difluoroaniline;2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]butanoic acid
CID 67895119
(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid
CID 68988601
N-ethyl-2-[4-[[6-methyl-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 70543191
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)pyridin-2-yl]oxypropanoic acid
CID 118862899

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine (CID 177015285) is 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine is CC1OCCCC1Oc1cccc(C(F)(F)F)n1.O=CNCCOCCOCC(=O)O.
What is the InChIKey of 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine?
The InChIKey is PTJGKGUBBHCELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2.C7H13NO5/c1-8-9(4-3-7-17-8)18-11-6-2-5-10(16-11)12(13,14)15;9-6-8-1-2-12-3-4-13-5-7(10)11/h2,5-6,8-9H,3-4,7H2,1H3;6H,1-5H2,(H,8,9)(H,10,11).
What are the key properties of 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine?
2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine has a molecular weight of 452.43 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-formamidoethoxy)ethoxy]acetic acid;2-(2-methyloxan-3-yl)oxy-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 177015285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).