(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide

C13H16BrFN2O2 — CID 95765274

IUPAC(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccc(Br)cc2F)CCO1
InChIInChI=1S/C13H16BrFN2O2/c1-9-8-17(4-5-19-9)13(18)16-7-10-2-3-11(14)6-12(10)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyBQYAQSLRECLRTA-VIFPVBQESA-N
MW331.19 g/mol
LogP2.52
Rot. Bonds2

About (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide

(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide (PubChem CID 95765274) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
PubChem CID95765274
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
SMILESC[C@H]1CN(C(=O)NCc2ccc(Br)cc2F)CCO1
InChIInChI=1S/C13H16BrFN2O2/c1-9-8-17(4-5-19-9)13(18)16-7-10-2-3-11(14)6-12(10)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyBQYAQSLRECLRTA-VIFPVBQESA-N
XLogP2.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide?
The IUPAC name of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide (CID 95765274) is (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide.
What is the SMILES notation for (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide?
The canonical SMILES for (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide is C[C@H]1CN(C(=O)NCc2ccc(Br)cc2F)CCO1.
What is the InChIKey of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide?
The InChIKey is BQYAQSLRECLRTA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-9-8-17(4-5-19-9)13(18)16-7-10-2-3-11(14)6-12(10)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide?
(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide has a molecular weight of 331.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide is sourced from PubChem (CID 95765274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).