methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate

C19H18F4N2O4 — CID 76755369

IUPACmethyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
SMILESCOC(=O)NOc1cc(C(C)=NOCc2cccc(C(F)(F)F)c2F)ccc1C
InChIInChI=1S/C19H18F4N2O4/c1-11-7-8-13(9-16(11)29-25-18(26)27-3)12(2)24-28-10-14-5-4-6-15(17(14)20)19(21,22)23/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyIRUQMQWSBHIVIJ-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.74
Rot. Bonds6

About methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate

methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate (PubChem CID 76755369) has the molecular formula C19H18F4N2O4 and a molecular weight of 414.36 g/mol. Its IUPAC name is methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
PubChem CID76755369
Molecular FormulaC19H18F4N2O4
Molecular Weight414.36 g/mol
Exact Mass414.12
IUPAC Namemethyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
SMILESCOC(=O)NOc1cc(C(C)=NOCc2cccc(C(F)(F)F)c2F)ccc1C
InChIInChI=1S/C19H18F4N2O4/c1-11-7-8-13(9-16(11)29-25-18(26)27-3)12(2)24-28-10-14-5-4-6-15(17(14)20)19(21,22)23/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyIRUQMQWSBHIVIJ-UHFFFAOYSA-N
XLogP4.74
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.74
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-[2-chloro-5-[(E)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 58308806
methyl N-[5-[N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 76755359
methyl N-[5-[(E)-N-[(3-ethylphenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate
CID 58308785
methyl N-[2-methyl-5-[(E)-C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
CID 58308793
methyl N-[2-chloro-5-[C-methyl-N-[(2-methylphenyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 76755402
methyl N-[2-chloro-5-[N-[(2-methoxyphenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 76755408
methyl N-(5-acetyl-2-chlorophenoxy)carbamate;methyl N-[2-chloro-5-[(E)-N-[(2-iodophenyl)methoxy]-C-methylcarbonimidoyl]phenoxy]carbamate
CID 172955065
methyl 2-[2-[[1-[4-chloro-3-(methoxycarbonylamino)oxyphenyl]ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 76755407
methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 59549515
methyl N-[2-chloro-5-[C-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethoxy]carbonimidoyl]phenoxy]carbamate
CID 76755372
methyl 2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 85447593
5-[(E)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methoxyphenol
CID 88567618

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
The IUPAC name of methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate (CID 76755369) is methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate.
What is the SMILES notation for methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
The canonical SMILES for methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate is COC(=O)NOc1cc(C(C)=NOCc2cccc(C(F)(F)F)c2F)ccc1C.
What is the InChIKey of methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
The InChIKey is IRUQMQWSBHIVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N2O4/c1-11-7-8-13(9-16(11)29-25-18(26)27-3)12(2)24-28-10-14-5-4-6-15(17(14)20)19(21,22)23/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate?
methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate has a molecular weight of 414.36 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[N-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]carbamate is sourced from PubChem (CID 76755369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).