(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C13H15BrFNO2 — CID 103932972

IUPAC(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)c(F)c2)C[C@H](C)O1
InChIInChI=1S/C13H15BrFNO2/c1-8-6-16(7-9(2)18-8)13(17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyKXTCGLGRVURJPV-DTORHVGOSA-N
MW316.17 g/mol
LogP2.84
Rot. Bonds1

About (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 103932972) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID103932972
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)c(F)c2)C[C@H](C)O1
InChIInChI=1S/C13H15BrFNO2/c1-8-6-16(7-9(2)18-8)13(17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyKXTCGLGRVURJPV-DTORHVGOSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 66817211
(4-bromo-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564258
3-azabicyclo[3.1.0]hexan-3-yl-(4-bromo-3-fluorophenyl)methanone
CID 162788159
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(4-fluoro-3-sulfanylphenyl)methanone
CID 107036472
[1-(3,4-difluorobenzoyl)azetidin-3-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 90513597
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
[3,5-difluoro-4-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960474
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 103932972) is (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(Br)c(F)c2)C[C@H](C)O1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is KXTCGLGRVURJPV-DTORHVGOSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8-6-16(7-9(2)18-8)13(17)10-3-4-11(14)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3/t8-,9+.
What are the key properties of (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
(4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 316.17 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-fluorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 103932972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).