tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate

C18H25BrFNO2 — CID 165413618

IUPACtert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1c(F)cccc1Br)C1CCCCC1
InChIInChI=1S/C18H25BrFNO2/c1-18(2,3)23-17(22)21(13-8-5-4-6-9-13)12-14-15(19)10-7-11-16(14)20/h7,10-11,13H,4-6,8-9,12H2,1-3H3
InChIKeyNQFPQXBNAGUFOT-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.66
Rot. Bonds3

About tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate

tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate (PubChem CID 165413618) has the molecular formula C18H25BrFNO2 and a molecular weight of 386.31 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
PubChem CID165413618
Molecular FormulaC18H25BrFNO2
Molecular Weight386.31 g/mol
Exact Mass385.11
IUPAC Nametert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1c(F)cccc1Br)C1CCCCC1
InChIInChI=1S/C18H25BrFNO2/c1-18(2,3)23-17(22)21(13-8-5-4-6-9-13)12-14-15(19)10-7-11-16(14)20/h7,10-11,13H,4-6,8-9,12H2,1-3H3
InChIKeyNQFPQXBNAGUFOT-UHFFFAOYSA-N
XLogP5.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate?
The IUPAC name of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate (CID 165413618) is tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate is CC(C)(C)OC(=O)N(Cc1c(F)cccc1Br)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate?
The InChIKey is NQFPQXBNAGUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFNO2/c1-18(2,3)23-17(22)21(13-8-5-4-6-9-13)12-14-15(19)10-7-11-16(14)20/h7,10-11,13H,4-6,8-9,12H2,1-3H3.
What are the key properties of tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate?
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate has a molecular weight of 386.31 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate is sourced from PubChem (CID 165413618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).