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

C17H14ClF3N6O2 — CID 118954185

IUPAC1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2nn[nH]n2)nc1Cl
InChIInChI=1S/C17H14ClF3N6O2/c1-10(25-29-8-11-2-4-12(5-3-11)17(19,20)21)13-6-7-15(22-16(13)18)28-9-14-23-26-27-24-14/h2-7H,8-9H2,1H3,(H,23,24,26,27)
InChIKeyIFEJPNKJDLJLMI-UHFFFAOYSA-N
MW426.79 g/mol
LogP3.79
Rot. Bonds7

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

1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (PubChem CID 118954185) has the molecular formula C17H14ClF3N6O2 and a molecular weight of 426.79 g/mol. Its IUPAC name is 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.

Molecular Properties

Compound Name1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
PubChem CID118954185
Molecular FormulaC17H14ClF3N6O2
Molecular Weight426.79 g/mol
Exact Mass426.08
IUPAC Name1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
SMILESCC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2nn[nH]n2)nc1Cl
InChIInChI=1S/C17H14ClF3N6O2/c1-10(25-29-8-11-2-4-12(5-3-11)17(19,20)21)13-6-7-15(22-16(13)18)28-9-14-23-26-27-24-14/h2-7H,8-9H2,1H3,(H,23,24,26,27)
InChIKeyIFEJPNKJDLJLMI-UHFFFAOYSA-N
XLogP3.79
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
N-[[3-methoxy-4-(trifluoromethyl)phenyl]methoxy]-1-[6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]ethanimine
CID 118954275
2-[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]quinolin-8-yl]oxyacetic acid
CID 57413660
N-amino-2-[3-hydroxy-4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N'-methylethanimidamide
CID 137298514
N-amino-N'-ethyl-2-[[5-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidamide
CID 134389236
CID 123691657
CID 123691657
3-[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]pyrimidin-2-yl]propanoic acid
CID 76528400
2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol
CID 118248832
1-[6-[(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)methoxy]-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954181
(E)-N-[(4-chlorophenyl)methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]ethanimine
CID 88957258
ethanimidoyl 2-[[5-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-pyridinyl]oxy]ethanimidate
CID 123770471

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The IUPAC name of 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine (CID 118954185) is 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine.
What is the SMILES notation for 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The canonical SMILES for 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is CC(=NOCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2nn[nH]n2)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
The InChIKey is IFEJPNKJDLJLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O2/c1-10(25-29-8-11-2-4-12(5-3-11)17(19,20)21)13-6-7-15(22-16(13)18)28-9-14-23-26-27-24-14/h2-7H,8-9H2,1H3,(H,23,24,26,27).
What are the key properties of 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine?
1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine has a molecular weight of 426.79 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(2H-tetrazol-5-ylmethoxy)-3-pyridinyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine is sourced from PubChem (CID 118954185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).