methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate

C18H18F3NO4 — CID 129039072

IUPACmethyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1cccc(F)c1COc1cc(C)c(C)cc1C(F)F
InChIInChI=1S/C18H18F3NO4/c1-10-7-12(17(20)21)16(8-11(10)2)26-9-13-14(19)5-4-6-15(13)22(24)18(23)25-3/h4-8,17,24H,9H2,1-3H3
InChIKeyJCFWEIODFZVZGW-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.92
Rot. Bonds5

About methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate

methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate (PubChem CID 129039072) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate
PubChem CID129039072
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Namemethyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate
SMILESCOC(=O)N(O)c1cccc(F)c1COc1cc(C)c(C)cc1C(F)F
InChIInChI=1S/C18H18F3NO4/c1-10-7-12(17(20)21)16(8-11(10)2)26-9-13-14(19)5-4-6-15(13)22(24)18(23)25-3/h4-8,17,24H,9H2,1-3H3
InChIKeyJCFWEIODFZVZGW-UHFFFAOYSA-N
XLogP4.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
methyl N-[2-[[2-(difluoromethyl)-4-sulfanylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 144933539
methyl N-[2-[(2-chloro-4,5-dimethylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 129038769
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
methyl N-[3-ethoxy-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129039069
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
methyl N-[3-cyclopropyl-2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]phenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethoxyphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate;bis(methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate)
CID 162117501
methyl N-[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 126587835
methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
CID 129038845
methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
methyl N-[2-[(2-chloro-4-ethyl-5-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587825

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate (CID 129039072) is methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate is COC(=O)N(O)c1cccc(F)c1COc1cc(C)c(C)cc1C(F)F.
What is the InChIKey of methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate?
The InChIKey is JCFWEIODFZVZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-10-7-12(17(20)21)16(8-11(10)2)26-9-13-14(19)5-4-6-15(13)22(24)18(23)25-3/h4-8,17,24H,9H2,1-3H3.
What are the key properties of methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate?
methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate has a molecular weight of 369.34 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-fluorophenyl]-N-hydroxycarbamate is sourced from PubChem (CID 129039072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).