[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone

C13H13ClF3NO2 — CID 81211640

IUPAC[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13ClF3NO2/c1-7-6-20-8(4-14)5-18(7)13(19)9-2-3-10(15)12(17)11(9)16/h2-3,7-8H,4-6H2,1H3
InChIKeyROOHTOGVVIFEEI-UHFFFAOYSA-N
MW307.70 g/mol
LogP2.57
Rot. Bonds2

About [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 81211640) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID81211640
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone
SMILESCC1COC(CCl)CN1C(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H13ClF3NO2/c1-7-6-20-8(4-14)5-18(7)13(19)9-2-3-10(15)12(17)11(9)16/h2-3,7-8H,4-6H2,1H3
InChIKeyROOHTOGVVIFEEI-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815850
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2-hydroxyphenyl)methanone
CID 81211637
(3-chloro-2-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81266511
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(furan-3-yl)methanone
CID 81212545
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(5-chloro-2-nitrophenyl)methanone
CID 81213687
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(3-fluorophenyl)methanone
CID 81211311
(2-bromo-3-methylphenyl)-[2-(chloromethyl)-5-methylmorpholin-4-yl]methanone
CID 114024064
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 81211316
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107965992
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(furan-2-yl)methanone
CID 81212054
(5-bromo-2-fluorophenyl)-[2-(bromomethyl)-5-methylmorpholin-4-yl]methanone
CID 81211578
[4-(dimethylamino)-2-fluorophenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 75436702

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone (CID 81211640) is [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone is CC1COC(CCl)CN1C(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is ROOHTOGVVIFEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-7-6-20-8(4-14)5-18(7)13(19)9-2-3-10(15)12(17)11(9)16/h2-3,7-8H,4-6H2,1H3.
What are the key properties of [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone?
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 307.70 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 81211640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).