2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol

C20H20F3N5O3 — CID 118248832

IUPAC2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2nnn(CCO)n2)cc1
InChIInChI=1S/C20H20F3N5O3/c1-14(26-31-12-15-2-6-17(7-3-15)20(21,22)23)16-4-8-18(9-5-16)30-13-19-24-27-28(25-19)10-11-29/h2-9,29H,10-13H2,1H3/b26-14+
InChIKeyQMZXBGGHNXAOOC-VULFUBBASA-N
MW435.41 g/mol
LogP3.20
Rot. Bonds9

About 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol

2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol (PubChem CID 118248832) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol
PubChem CID118248832
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol
SMILESC/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2nnn(CCO)n2)cc1
InChIInChI=1S/C20H20F3N5O3/c1-14(26-31-12-15-2-6-17(7-3-15)20(21,22)23)16-4-8-18(9-5-16)30-13-19-24-27-28(25-19)10-11-29/h2-9,29H,10-13H2,1H3/b26-14+
InChIKeyQMZXBGGHNXAOOC-VULFUBBASA-N
XLogP3.20
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.20
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'}

Analyze 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol with MolForge

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Related Compounds

(E)-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248793
(E)-1-[4-(triazol-2-ylmethoxy)phenyl]-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118248780
(E)-1-(4-prop-2-ynoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methoxy]ethanimine
CID 118954273
2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetonitrile
CID 118238868
(E)-N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 118954283
N-[[4-(trifluoromethyl)phenyl]methoxy]-1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanimine
CID 140707689
N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-1-[4-(2H-tetrazol-5-ylmethoxy)phenyl]ethanimine
CID 140707692
1-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118238893
1-[[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]pyrrolidine-2,5-dione
CID 118954254
3-methyl-1-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]butan-2-one
CID 123786679
1-cyclobutyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]ethanone
CID 86292802
[(E)-N-hydroxy-C-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]carbonimidoyl]carbamic acid
CID 137002254

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol?
The IUPAC name of 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol (CID 118248832) is 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2nnn(CCO)n2)cc1.
What is the InChIKey of 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol?
The InChIKey is QMZXBGGHNXAOOC-VULFUBBASA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-14(26-31-12-15-2-6-17(7-3-15)20(21,22)23)16-4-8-18(9-5-16)30-13-19-24-27-28(25-19)10-11-29/h2-9,29H,10-13H2,1H3/b26-14+.
What are the key properties of 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol?
2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol has a molecular weight of 435.41 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]tetrazol-2-yl]ethanol is sourced from PubChem (CID 118248832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).