(4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate

C13H14BrFN2O2 — CID 70901348

IUPAC(4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate
SMILESCC1CC=NCC1OC(=O)Nc1cccc(F)c1Br
InChIInChI=1S/C13H14BrFN2O2/c1-8-5-6-16-7-11(8)19-13(18)17-10-4-2-3-9(15)12(10)14/h2-4,6,8,11H,5,7H2,1H3,(H,17,18)
InChIKeyMQGLZMFKPZZESM-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.62
Rot. Bonds2

About (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate

(4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate (PubChem CID 70901348) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate.

Molecular Properties

Compound Name(4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate
PubChem CID70901348
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC Name(4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate
SMILESCC1CC=NCC1OC(=O)Nc1cccc(F)c1Br
InChIInChI=1S/C13H14BrFN2O2/c1-8-5-6-16-7-11(8)19-13(18)17-10-4-2-3-9(15)12(10)14/h2-4,6,8,11H,5,7H2,1H3,(H,17,18)
InChIKeyMQGLZMFKPZZESM-UHFFFAOYSA-N
XLogP3.62
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate?
The IUPAC name of (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate (CID 70901348) is (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate.
What is the SMILES notation for (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate?
The canonical SMILES for (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate is CC1CC=NCC1OC(=O)Nc1cccc(F)c1Br.
What is the InChIKey of (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate?
The InChIKey is MQGLZMFKPZZESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-8-5-6-16-7-11(8)19-13(18)17-10-4-2-3-9(15)12(10)14/h2-4,6,8,11H,5,7H2,1H3,(H,17,18).
What are the key properties of (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate?
(4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate has a molecular weight of 329.17 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2,3,4,5-tetrahydropyridin-3-yl) N-(2-bromo-3-fluorophenyl)carbamate is sourced from PubChem (CID 70901348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).