5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol

C17H15F4NO4 — CID 88567618

IUPAC5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol
SMILESCOc1ccc(/C(C)=N/OCc2cccc(OC(F)(F)F)c2F)cc1O
InChIInChI=1S/C17H15F4NO4/c1-10(11-6-7-14(24-2)13(23)8-11)22-25-9-12-4-3-5-15(16(12)18)26-17(19,20)21/h3-8,23H,9H2,1-2H3/b22-10+
InChIKeyDKXGHHSPEJZLPN-LSHDLFTRSA-N
MW373.30 g/mol
LogP4.38
Rot. Bonds6

About 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol

5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol (PubChem CID 88567618) has the molecular formula C17H15F4NO4 and a molecular weight of 373.30 g/mol. Its IUPAC name is 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol
PubChem CID88567618
Molecular FormulaC17H15F4NO4
Molecular Weight373.30 g/mol
Exact Mass373.09
IUPAC Name5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol
SMILESCOc1ccc(/C(C)=N/OCc2cccc(OC(F)(F)F)c2F)cc1O
InChIInChI=1S/C17H15F4NO4/c1-10(11-6-7-14(24-2)13(23)8-11)22-25-9-12-4-3-5-15(16(12)18)26-17(19,20)21/h3-8,23H,9H2,1-2H3/b22-10+
InChIKeyDKXGHHSPEJZLPN-LSHDLFTRSA-N
XLogP4.38
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755369
[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl] (2E)-2-methoxyiminopropanoate
CID 142779229
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
(2E)-2-methoxyimino-N-methyl-2-[2-[[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 156812657
4-methoxy-3-(trifluoromethoxy)phenol
CID 67275723
2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]benzonitrile
CID 165365622
2-methoxy-5-[3-(trifluoromethoxy)phenyl]phenol
CID 53221067
2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetonitrile
CID 85447592
1,1,1-trifluoro-3-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 104793601
N'-[(5-fluoro-2-methoxyphenyl)methoxy]-4-methoxybenzenecarboximidamide
CID 60522474
ethane;3-methoxy-4-(trifluoromethoxy)phenol
CID 142516973
(E)-1-[2-(difluoromethoxy)phenyl]-N-[(2-methoxyphenyl)methoxy]ethanimine
CID 154857527

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol?
The IUPAC name of 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol (CID 88567618) is 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol.
What is the SMILES notation for 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol?
The canonical SMILES for 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol is COc1ccc(/C(C)=N/OCc2cccc(OC(F)(F)F)c2F)cc1O.
What is the InChIKey of 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol?
The InChIKey is DKXGHHSPEJZLPN-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H15F4NO4/c1-10(11-6-7-14(24-2)13(23)8-11)22-25-9-12-4-3-5-15(16(12)18)26-17(19,20)21/h3-8,23H,9H2,1-2H3/b22-10+.
What are the key properties of 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol?
5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol has a molecular weight of 373.30 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol is sourced from PubChem (CID 88567618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).