(3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide

C12H13BrF2N2O2 — CID 99812243

IUPAC(3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide
SMILESC[C@H]1COCCN1C(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13BrF2N2O2/c1-7-6-19-3-2-17(7)12(18)16-11-9(14)4-8(13)5-10(11)15/h4-5,7H,2-3,6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyYNSVYDDLKBFFDF-ZETCQYMHSA-N
MW335.15 g/mol
LogP2.98
Rot. Bonds1

About (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide

(3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide (PubChem CID 99812243) has the molecular formula C12H13BrF2N2O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide
PubChem CID99812243
Molecular FormulaC12H13BrF2N2O2
Molecular Weight335.15 g/mol
Exact Mass334.01
IUPAC Name(3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide
SMILESC[C@H]1COCCN1C(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H13BrF2N2O2/c1-7-6-19-3-2-17(7)12(18)16-11-9(14)4-8(13)5-10(11)15/h4-5,7H,2-3,6H2,1H3,(H,16,18)/t7-/m0/s1
InChIKeyYNSVYDDLKBFFDF-ZETCQYMHSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide (CID 99812243) is (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide is C[C@H]1COCCN1C(=O)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide?
The InChIKey is YNSVYDDLKBFFDF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13BrF2N2O2/c1-7-6-19-3-2-17(7)12(18)16-11-9(14)4-8(13)5-10(11)15/h4-5,7H,2-3,6H2,1H3,(H,16,18)/t7-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide?
(3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide has a molecular weight of 335.15 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-2,6-difluorophenyl)-3-methylmorpholine-4-carboxamide is sourced from PubChem (CID 99812243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).