ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate

C14H16BrF3N2O4 — CID 146184889

IUPACethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NC(=O)NOc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3N2O4/c1-4-23-11(21)13(2,3)19-12(22)20-24-10-6-8(14(16,17)18)5-9(15)7-10/h5-7H,4H2,1-3H3,(H2,19,20,22)
InChIKeyQOGNUNHIBXSLQN-UHFFFAOYSA-N
MW413.19 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate

ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate (PubChem CID 146184889) has the molecular formula C14H16BrF3N2O4 and a molecular weight of 413.19 g/mol. Its IUPAC name is ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate
PubChem CID146184889
Molecular FormulaC14H16BrF3N2O4
Molecular Weight413.19 g/mol
Exact Mass412.02
IUPAC Nameethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NC(=O)NOc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16BrF3N2O4/c1-4-23-11(21)13(2,3)19-12(22)20-24-10-6-8(14(16,17)18)5-9(15)7-10/h5-7H,4H2,1-3H3,(H2,19,20,22)
InChIKeyQOGNUNHIBXSLQN-UHFFFAOYSA-N
XLogP3.40
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 146172293
methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate
CID 174346926
2-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methylpropanamide
CID 165412307
2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 65489251
2-[3-bromo-5-(trifluoromethyl)phenoxy]acetic acid
CID 154733834
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 91926224
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
[3-bromo-5-(trifluoromethyl)phenoxy]-trimethylsilane
CID 167715732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate (CID 146184889) is ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)NC(=O)NOc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate?
The InChIKey is QOGNUNHIBXSLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N2O4/c1-4-23-11(21)13(2,3)19-12(22)20-24-10-6-8(14(16,17)18)5-9(15)7-10/h5-7H,4H2,1-3H3,(H2,19,20,22).
What are the key properties of ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate?
ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate has a molecular weight of 413.19 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate is sourced from PubChem (CID 146184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).