methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate

C18H17BrF3NO4 — CID 126587819

IUPACmethyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1ccc(OCc2c(Br)cccc2N(O)C(=O)OC)c(C(F)(F)F)c1
InChIInChI=1S/C18H17BrF3NO4/c1-3-11-7-8-16(13(9-11)18(20,21)22)27-10-12-14(19)5-4-6-15(12)23(25)17(24)26-2/h4-9,25H,3,10H2,1-2H3
InChIKeyVPDYSIKGYRPBAM-UHFFFAOYSA-N
MW448.24 g/mol
LogP5.57
Rot. Bonds5

About methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate

methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate (PubChem CID 126587819) has the molecular formula C18H17BrF3NO4 and a molecular weight of 448.24 g/mol. Its IUPAC name is methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Namemethyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
PubChem CID126587819
Molecular FormulaC18H17BrF3NO4
Molecular Weight448.24 g/mol
Exact Mass447.03
IUPAC Namemethyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
SMILESCCc1ccc(OCc2c(Br)cccc2N(O)C(=O)OC)c(C(F)(F)F)c1
InChIInChI=1S/C18H17BrF3NO4/c1-3-11-7-8-16(13(9-11)18(20,21)22)27-10-12-14(19)5-4-6-15(12)23(25)17(24)26-2/h4-9,25H,3,10H2,1-2H3
InChIKeyVPDYSIKGYRPBAM-UHFFFAOYSA-N
XLogP5.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.24
LogP ≤ 55.57
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-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]-N-hydroxycarbamate
CID 126587815
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-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
methyl N-[3-bromo-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126589309
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethylphenyl]-N-hydroxycarbamate
CID 129038689
methyl N-[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126588187
methyl N-[2-[(2-bromo-4-methylphenoxy)methyl]-3-ethoxyphenyl]-N-hydroxycarbamate
CID 129038907
2-[3-ethoxy-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylacetamide
CID 126588276
2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide
CID 126588283
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
1-ethyl-1-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-3-methylurea
CID 126588953

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate?
The IUPAC name of methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate (CID 126587819) is methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate.
What is the SMILES notation for methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate?
The canonical SMILES for methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate is CCc1ccc(OCc2c(Br)cccc2N(O)C(=O)OC)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate?
The InChIKey is VPDYSIKGYRPBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO4/c1-3-11-7-8-16(13(9-11)18(20,21)22)27-10-12-14(19)5-4-6-15(12)23(25)17(24)26-2/h4-9,25H,3,10H2,1-2H3.
What are the key properties of methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate?
methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate has a molecular weight of 448.24 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate is sourced from PubChem (CID 126587819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).