2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid

C11H11BrF3NO3 — CID 67294197

IUPAC2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid
SMILESCN(CCOc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11BrF3NO3/c1-16(10(17)18)4-5-19-9-3-2-7(12)6-8(9)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyAAIUJVYBPQLJQU-UHFFFAOYSA-N
MW342.11 g/mol
LogP3.46
Rot. Bonds4

About 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid

2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid (PubChem CID 67294197) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid
PubChem CID67294197
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid
SMILESCN(CCOc1ccc(Br)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11BrF3NO3/c1-16(10(17)18)4-5-19-9-3-2-7(12)6-8(9)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyAAIUJVYBPQLJQU-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 2572511
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Triethylamine, 2-(5-bromo-2-pentyloxybenzyloxy)-
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Cambridge id 7007940
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4-(3-(4-Bromo-2-methylphenoxy)propyl)morpholine
CID 2296743
1-(2-Aminoethoxy)-4-bromo-2-(trifluoromethyl)benzene hydrochloride
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3-(4-bromo-2-methylphenoxy)-N,N-dimethylpropan-1-amine
CID 114525428
4-(2-(4-Bromo-2-methylphenoxy)ethyl)morpholine
CID 803049
2-(4-bromo-2-methylphenoxy)-N,N-diethylethanamine
CID 803221
2-(4-bromo-2-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 803506

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid (CID 67294197) is 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid is CN(CCOc1ccc(Br)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid?
The InChIKey is AAIUJVYBPQLJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c1-16(10(17)18)4-5-19-9-3-2-7(12)6-8(9)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid?
2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid has a molecular weight of 342.11 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 67294197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).