methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate

C9H7BrF3NO3 — CID 174346926

IUPACmethyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate
SMILESCOC(=O)NOc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO3/c1-16-8(15)14-17-7-3-5(9(11,12)13)2-6(10)4-7/h2-4H,1H3,(H,14,15)
InChIKeyOXUVZOFEHIYOAY-UHFFFAOYSA-N
MW314.06 g/mol
LogP3.12
Rot. Bonds2

About methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate

methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate (PubChem CID 174346926) has the molecular formula C9H7BrF3NO3 and a molecular weight of 314.06 g/mol. Its IUPAC name is methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate.

Molecular Properties

Compound Namemethyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate
PubChem CID174346926
Molecular FormulaC9H7BrF3NO3
Molecular Weight314.06 g/mol
Exact Mass312.96
IUPAC Namemethyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate
SMILESCOC(=O)NOc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7BrF3NO3/c1-16-8(15)14-17-7-3-5(9(11,12)13)2-6(10)4-7/h2-4H,1H3,(H,14,15)
InChIKeyOXUVZOFEHIYOAY-UHFFFAOYSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.06
LogP ≤ 53.12
H-Bond Donors ≤ 51
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
2-[3-bromo-5-(trifluoromethyl)phenoxy]-2-methylpropanamide
CID 165412307
2-[[3-bromo-5-(trifluoromethyl)phenoxy]carbamoylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 146172293
2-[3-bromo-5-(trifluoromethyl)phenoxy]acetic acid
CID 154733834
methyl (2R)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171226749
[3-bromo-5-(trifluoromethyl)phenoxy]-trimethylsilane
CID 167715732
methyl 3-bromo-5-[3-bromo-5-(trifluoromethyl)benzoyl]benzoate
CID 142587698
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
methyl 2-[3-bromo-5-(trifluoromethyl)anilino]acetate
CID 65489624
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103708561
methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
1-bromo-3-(difluoromethoxy)-5-(trifluoromethyl)benzene
CID 75365408

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate?
The IUPAC name of methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate (CID 174346926) is methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate.
What is the SMILES notation for methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate?
The canonical SMILES for methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate is COC(=O)NOc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate?
The InChIKey is OXUVZOFEHIYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3/c1-16-8(15)14-17-7-3-5(9(11,12)13)2-6(10)4-7/h2-4H,1H3,(H,14,15).
What are the key properties of methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate?
methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate has a molecular weight of 314.06 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-bromo-5-(trifluoromethyl)phenoxy]carbamate is sourced from PubChem (CID 174346926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).