methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate

C15H17BrF3NO2 — CID 135079075

IUPACmethyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate
SMILESCOC(=O)N(c1cc(C(F)(F)F)ccc1Br)C1CCCCC1
InChIInChI=1S/C15H17BrF3NO2/c1-22-14(21)20(11-5-3-2-4-6-11)13-9-10(15(17,18)19)7-8-12(13)16/h7-9,11H,2-6H2,1H3
InChIKeyKXIUUOYABYCZIH-UHFFFAOYSA-N
MW380.20 g/mol
LogP5.37
Rot. Bonds2

About methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate

methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate (PubChem CID 135079075) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate
PubChem CID135079075
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC Namemethyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate
SMILESCOC(=O)N(c1cc(C(F)(F)F)ccc1Br)C1CCCCC1
InChIInChI=1S/C15H17BrF3NO2/c1-22-14(21)20(11-5-3-2-4-6-11)13-9-10(15(17,18)19)7-8-12(13)16/h7-9,11H,2-6H2,1H3
InChIKeyKXIUUOYABYCZIH-UHFFFAOYSA-N
XLogP5.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.20
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate?
The IUPAC name of methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate (CID 135079075) is methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate.
What is the SMILES notation for methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate?
The canonical SMILES for methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate is COC(=O)N(c1cc(C(F)(F)F)ccc1Br)C1CCCCC1.
What is the InChIKey of methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate?
The InChIKey is KXIUUOYABYCZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c1-22-14(21)20(11-5-3-2-4-6-11)13-9-10(15(17,18)19)7-8-12(13)16/h7-9,11H,2-6H2,1H3.
What are the key properties of methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate?
methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate has a molecular weight of 380.20 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-bromo-5-(trifluoromethyl)phenyl]-N-cyclohexylcarbamate is sourced from PubChem (CID 135079075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).