2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C14H14BrF6N3O3 — CID 146172293

IUPAC2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(NC(=O)NOc1cc(Br)cc(C(F)(F)F)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H14BrF6N3O3/c1-12(2,10(25)22-6-13(16,17)18)23-11(26)24-27-9-4-7(14(19,20)21)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyQKOXWVOKCXTAMH-UHFFFAOYSA-N
MW466.18 g/mol
LogP3.52
Rot. Bonds5

About 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 146172293) has the molecular formula C14H14BrF6N3O3 and a molecular weight of 466.18 g/mol. Its IUPAC name is 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID146172293
Molecular FormulaC14H14BrF6N3O3
Molecular Weight466.18 g/mol
Exact Mass465.01
IUPAC Name2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(NC(=O)NOc1cc(Br)cc(C(F)(F)F)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H14BrF6N3O3/c1-12(2,10(25)22-6-13(16,17)18)23-11(26)24-27-9-4-7(14(19,20)21)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,22,25)(H2,23,24,26)
InChIKeyQKOXWVOKCXTAMH-UHFFFAOYSA-N
XLogP3.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.18
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methylpropanoate
CID 146184889
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
1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115870397
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103708561
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
[3-bromo-5-(trifluoromethyl)phenoxy]-trimethylsilane
CID 167715732

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 146172293) is 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(NC(=O)NOc1cc(Br)cc(C(F)(F)F)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is QKOXWVOKCXTAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF6N3O3/c1-12(2,10(25)22-6-13(16,17)18)23-11(26)24-27-9-4-7(14(19,20)21)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,22,25)(H2,23,24,26).
What are the key properties of 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 466.18 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 146172293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).