[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone

C12H11BrClF2NO2 — CID 82771247

IUPAC[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)c(Cl)cc1F)N1CCOC(CBr)C1
InChIInChI=1S/C12H11BrClF2NO2/c13-5-7-6-17(1-2-19-7)12(18)8-3-11(16)9(14)4-10(8)15/h3-4,7H,1-2,5-6H2
InChIKeyKRVOYEIYJWQARC-UHFFFAOYSA-N
MW354.58 g/mol
LogP2.85
Rot. Bonds2

About [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone

[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone (PubChem CID 82771247) has the molecular formula C12H11BrClF2NO2 and a molecular weight of 354.58 g/mol. Its IUPAC name is [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone
PubChem CID82771247
Molecular FormulaC12H11BrClF2NO2
Molecular Weight354.58 g/mol
Exact Mass352.96
IUPAC Name[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)c(Cl)cc1F)N1CCOC(CBr)C1
InChIInChI=1S/C12H11BrClF2NO2/c13-5-7-6-17(1-2-19-7)12(18)8-3-11(16)9(14)4-10(8)15/h3-4,7H,1-2,5-6H2
InChIKeyKRVOYEIYJWQARC-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-(2-chloro-4-fluorophenyl)methanone
CID 81211544
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077
2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 128992651
(5-chloro-2-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 60733638
[2-(bromomethyl)morpholin-4-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 81209568
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
(3-bromo-5-chlorophenyl)-[2-(bromomethyl)morpholin-4-yl]methanone
CID 114018658
[2-(chloromethyl)morpholin-4-yl]-(2,5-dichlorophenyl)methanone
CID 81210817
(4-chloro-2,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 82772045
(4-bromo-2-chlorophenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
CID 81209438
(4-chloro-2,5-difluorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 82772196

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone (CID 82771247) is [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone is O=C(c1cc(F)c(Cl)cc1F)N1CCOC(CBr)C1.
What is the InChIKey of [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone?
The InChIKey is KRVOYEIYJWQARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF2NO2/c13-5-7-6-17(1-2-19-7)12(18)8-3-11(16)9(14)4-10(8)15/h3-4,7H,1-2,5-6H2.
What are the key properties of [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone?
[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone has a molecular weight of 354.58 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone is sourced from PubChem (CID 82771247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).