[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone

C13H13BrF3NO3 — CID 103925345

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)N1CCOC(CO)C1
InChIInChI=1S/C13H13BrF3NO3/c14-8-1-2-10(11(5-8)13(15,16)17)12(20)18-3-4-21-9(6-18)7-19/h1-2,5,9,19H,3-4,6-7H2
InChIKeyFBGLKMHTDJUFDI-UHFFFAOYSA-N
MW368.15 g/mol
LogP2.30
Rot. Bonds2

About [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone

[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone (PubChem CID 103925345) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
PubChem CID103925345
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)N1CCOC(CO)C1
InChIInChI=1S/C13H13BrF3NO3/c14-8-1-2-10(11(5-8)13(15,16)17)12(20)18-3-4-21-9(6-18)7-19/h1-2,5,9,19H,3-4,6-7H2
InChIKeyFBGLKMHTDJUFDI-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-bromo-2-(trifluoromethyl)phenyl]-(2-ethylmorpholin-4-yl)methanone
CID 103925202
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368
(4-bromo-2-chlorophenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81209438
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
(2-bromophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203060
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
[2-(hydroxymethyl)morpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 81209075
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 107332950
(2,3-dihydroxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 114344564
(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103855429
(4-amino-2-chlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81205390

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone (CID 103925345) is [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone is O=C(c1ccc(Br)cc1C(F)(F)F)N1CCOC(CO)C1.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone?
The InChIKey is FBGLKMHTDJUFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c14-8-1-2-10(11(5-8)13(15,16)17)12(20)18-3-4-21-9(6-18)7-19/h1-2,5,9,19H,3-4,6-7H2.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone?
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone has a molecular weight of 368.15 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 103925345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).