3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea

C11H12BrF3N2O3 — CID 21446419

IUPAC3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(OC(F)(F)C(F)Br)c1
InChIInChI=1S/C11H12BrF3N2O3/c1-17(19-2)10(18)16-7-4-3-5-8(6-7)20-11(14,15)9(12)13/h3-6,9H,1-2H3,(H,16,18)
InChIKeyYSEQPBHQXZLEOZ-UHFFFAOYSA-N
MW357.13 g/mol
LogP3.37
Rot. Bonds5

About 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea

3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea (PubChem CID 21446419) has the molecular formula C11H12BrF3N2O3 and a molecular weight of 357.13 g/mol. Its IUPAC name is 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea
PubChem CID21446419
Molecular FormulaC11H12BrF3N2O3
Molecular Weight357.13 g/mol
Exact Mass356.00
IUPAC Name3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(OC(F)(F)C(F)Br)c1
InChIInChI=1S/C11H12BrF3N2O3/c1-17(19-2)10(18)16-7-4-3-5-8(6-7)20-11(14,15)9(12)13/h3-6,9H,1-2H3,(H,16,18)
InChIKeyYSEQPBHQXZLEOZ-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea
CID 54473679
2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
CID 43318577
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
1-methoxy-1-methyl-3-[3-[3-(2-methylphenyl)propoxy]phenyl]urea
CID 12953602
N-(4-methylphenyl)-2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetamide
CID 47033491
3-[3-(difluoromethoxy)phenyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 51952913
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
3-[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12801927
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
1-methoxy-1-methyl-3-[4-[(3-methylphenyl)methoxy]phenyl]urea
CID 12893509

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea (CID 21446419) is 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea is CON(C)C(=O)Nc1cccc(OC(F)(F)C(F)Br)c1.
What is the InChIKey of 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea?
The InChIKey is YSEQPBHQXZLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2O3/c1-17(19-2)10(18)16-7-4-3-5-8(6-7)20-11(14,15)9(12)13/h3-6,9H,1-2H3,(H,16,18).
What are the key properties of 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea?
3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea has a molecular weight of 357.13 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 21446419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).