(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide

C13H16BrFN2O2 — CID 124686984

IUPAC(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CNCCO1
InChIInChI=1S/C13H16BrFN2O2/c1-17(13(18)12-7-16-4-5-19-12)8-9-6-10(14)2-3-11(9)15/h2-3,6,12,16H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyXACLUTVNGXWQQO-LBPRGKRZSA-N
MW331.19 g/mol
LogP1.53
Rot. Bonds3

About (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide

(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide (PubChem CID 124686984) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide
PubChem CID124686984
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CNCCO1
InChIInChI=1S/C13H16BrFN2O2/c1-17(13(18)12-7-16-4-5-19-12)8-9-6-10(14)2-3-11(9)15/h2-3,6,12,16H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyXACLUTVNGXWQQO-LBPRGKRZSA-N
XLogP1.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide?
The IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide (CID 124686984) is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide?
The canonical SMILES for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide is CN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CNCCO1.
What is the InChIKey of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide?
The InChIKey is XACLUTVNGXWQQO-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-17(13(18)12-7-16-4-5-19-12)8-9-6-10(14)2-3-11(9)15/h2-3,6,12,16H,4-5,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide?
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide has a molecular weight of 331.19 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylmorpholine-2-carboxamide is sourced from PubChem (CID 124686984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).