N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine

C18H17F3N6O3 — CID 118954275

IUPACN-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine
SMILESCOc1cc(CON=C(C)c2ccc(OCc3nn[nH]n3)nc2)ccc1C(F)(F)F
InChIInChI=1S/C18H17F3N6O3/c1-11(13-4-6-17(22-8-13)29-10-16-23-26-27-24-16)25-30-9-12-3-5-14(18(19,20)21)15(7-12)28-2/h3-8H,9-10H2,1-2H3,(H,23,24,26,27)
InChIKeyNTKXAMVRTCHJOS-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.14
Rot. Bonds8

About N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine

N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine (PubChem CID 118954275) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine
PubChem CID118954275
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC NameN-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine
SMILESCOc1cc(CON=C(C)c2ccc(OCc3nn[nH]n3)nc2)ccc1C(F)(F)F
InChIInChI=1S/C18H17F3N6O3/c1-11(13-4-6-17(22-8-13)29-10-16-23-26-27-24-16)25-30-9-12-3-5-14(18(19,20)21)15(7-12)28-2/h3-8H,9-10H2,1-2H3,(H,23,24,26,27)
InChIKeyNTKXAMVRTCHJOS-UHFFFAOYSA-N
XLogP3.14
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[6-(2,3-dihydro-1H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 134389241
N'-amino-2-[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]ethanimidamide
CID 134389071
(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethanimine
CID 140707692
1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954185
1-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxymethyl]pyrrolidine-2,5-dione
CID 118954280
5-[[4-[(E)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]methyl]-1,3-oxazolidine-2,4-dione
CID 118238876
ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate
CID 123770471
N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134389236
1-[6-[(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)methoxy]-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954181
N-methoxy-1-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]-3-pyridinyl]ethanimine
CID 123281807
N'-amino-2-[[5-[(E)-N-[(4-ethoxyphenyl)methoxy]-C-methylcarbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134388914

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine?
The IUPAC name of N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine (CID 118954275) is N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine.
What is the SMILES notation for N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine?
The canonical SMILES for N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine is COc1cc(CON=C(C)c2ccc(OCc3nn[nH]n3)nc2)ccc1C(F)(F)F.
What is the InChIKey of N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine?
The InChIKey is NTKXAMVRTCHJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c1-11(13-4-6-17(22-8-13)29-10-16-23-26-27-24-16)25-30-9-12-3-5-14(18(19,20)21)15(7-12)28-2/h3-8H,9-10H2,1-2H3,(H,23,24,26,27).
What are the key properties of N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine?
N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine has a molecular weight of 422.37 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine is sourced from PubChem (CID 118954275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).