[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

C13H13BrF3NO3 — CID 116629329

IUPAC[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCOC(CBr)C1
InChIInChI=1S/C13H13BrF3NO3/c14-7-11-8-18(5-6-20-11)12(19)9-1-3-10(4-2-9)21-13(15,16)17/h1-4,11H,5-8H2
InChIKeyUDTILSZNDMCUAV-UHFFFAOYSA-N
MW368.15 g/mol
LogP2.82
Rot. Bonds3

About [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone

[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 116629329) has the molecular formula C13H13BrF3NO3 and a molecular weight of 368.15 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID116629329
Molecular FormulaC13H13BrF3NO3
Molecular Weight368.15 g/mol
Exact Mass367.00
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCOC(CBr)C1
InChIInChI=1S/C13H13BrF3NO3/c14-7-11-8-18(5-6-20-11)12(19)9-1-3-10(4-2-9)21-13(15,16)17/h1-4,11H,5-8H2
InChIKeyUDTILSZNDMCUAV-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077
[2-(bromomethyl)morpholin-4-yl]-(4-propan-2-ylphenyl)methanone
CID 81212043
[2-(bromomethyl)morpholin-4-yl]-[4-(dimethylamino)phenyl]methanone
CID 81211880
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
1,3-benzodioxol-5-yl-[2-(bromomethyl)morpholin-4-yl]methanone
CID 81211800
[2-(bromomethyl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 102922742
[2-(bromomethyl)morpholin-4-yl]-(3,5-dimethylphenyl)methanone
CID 81210603
[(2S)-2-(aminomethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 42252495
[2-(bromomethyl)morpholin-4-yl]-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 81210605
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
[(2R)-2-(aminomethyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 42252437

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 116629329) is [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCOC(CBr)C1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is UDTILSZNDMCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO3/c14-7-11-8-18(5-6-20-11)12(19)9-1-3-10(4-2-9)21-13(15,16)17/h1-4,11H,5-8H2.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 368.15 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 116629329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).