[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C12H11BrF3NO3 — CID 81211072

IUPAC[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1CCOC(CBr)C1
InChIInChI=1S/C12H11BrF3NO3/c13-4-6-5-17(1-2-20-6)12(19)7-3-8(14)10(16)11(18)9(7)15/h3,6,18H,1-2,4-5H2
InChIKeyASYUHYUQFKSYKT-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.05
Rot. Bonds2

About [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 81211072) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID81211072
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESO=C(c1cc(F)c(F)c(O)c1F)N1CCOC(CBr)C1
InChIInChI=1S/C12H11BrF3NO3/c13-4-6-5-17(1-2-20-6)12(19)7-3-8(14)10(16)11(18)9(7)15/h3,6,18H,1-2,4-5H2
InChIKeyASYUHYUQFKSYKT-UHFFFAOYSA-N
XLogP2.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771247
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
CID 79674344
[2-(bromomethyl)morpholin-4-yl]-(2-chloro-4-fluorophenyl)methanone
CID 81211544
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81209568
[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80670013
(3-hydroxyazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 55178971
[2-(bromomethyl)morpholin-4-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443645
[2-(bromomethyl)morpholin-4-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 81212035
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077
(3-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 43502669

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 81211072) is [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is O=C(c1cc(F)c(F)c(O)c1F)N1CCOC(CBr)C1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is ASYUHYUQFKSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c13-4-6-5-17(1-2-20-6)12(19)7-3-8(14)10(16)11(18)9(7)15/h3,6,18H,1-2,4-5H2.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 354.12 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 81211072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).