4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine

C14H15ClF2N3O3P — CID 162734476

IUPAC4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine
SMILESCP(=O)(c1ccc(-c2noc(C(F)(F)Cl)n2)cc1)N1CCOCC1
InChIInChI=1S/C14H15ClF2N3O3P/c1-24(21,20-6-8-22-9-7-20)11-4-2-10(3-5-11)12-18-13(23-19-12)14(15,16)17/h2-5H,6-9H2,1H3
InChIKeyJAQQGZPVGBXRAO-UHFFFAOYSA-N
MW377.72 g/mol
LogP2.89
Rot. Bonds4

About 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine

4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine (PubChem CID 162734476) has the molecular formula C14H15ClF2N3O3P and a molecular weight of 377.72 g/mol. Its IUPAC name is 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine.

Molecular Properties

Compound Name4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine
PubChem CID162734476
Molecular FormulaC14H15ClF2N3O3P
Molecular Weight377.72 g/mol
Exact Mass377.05
IUPAC Name4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine
SMILESCP(=O)(c1ccc(-c2noc(C(F)(F)Cl)n2)cc1)N1CCOCC1
InChIInChI=1S/C14H15ClF2N3O3P/c1-24(21,20-6-8-22-9-7-20)11-4-2-10(3-5-11)12-18-13(23-19-12)14(15,16)17/h2-5H,6-9H2,1H3
InChIKeyJAQQGZPVGBXRAO-UHFFFAOYSA-N
XLogP2.89
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline
CID 162734209
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
CID 162734277
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-methylphosphoryl]aniline
CID 162734185
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] morpholine-4-carboxylate
CID 129295205
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 155191964
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
3-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]anilino]-4-(3-fluoropyrrolidin-1-yl)cyclobut-3-ene-1,2-dione
CID 155191953
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
CID 162734404
N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholine-4-sulfonamide
CID 156666646
2-[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfinate
CID 175182291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine?
The IUPAC name of 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine (CID 162734476) is 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine.
What is the SMILES notation for 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine?
The canonical SMILES for 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine is CP(=O)(c1ccc(-c2noc(C(F)(F)Cl)n2)cc1)N1CCOCC1.
What is the InChIKey of 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine?
The InChIKey is JAQQGZPVGBXRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF2N3O3P/c1-24(21,20-6-8-22-9-7-20)11-4-2-10(3-5-11)12-18-13(23-19-12)14(15,16)17/h2-5H,6-9H2,1H3.
What are the key properties of 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine?
4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine has a molecular weight of 377.72 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine is sourced from PubChem (CID 162734476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).