N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine

C12H14ClF2N4O2P — CID 162734277

IUPACN-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
SMILESCCNP(C)(=O)Cc1ccc(-c2noc(C(F)(F)Cl)n2)cn1
InChIInChI=1S/C12H14ClF2N4O2P/c1-3-17-22(2,20)7-9-5-4-8(6-16-9)10-18-11(21-19-10)12(13,14)15/h4-6H,3,7H2,1-2H3,(H,17,20)
InChIKeyFOARPGWKDXAWGU-UHFFFAOYSA-N
MW350.69 g/mol
LogP3.44
Rot. Bonds6

About N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine

N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine (PubChem CID 162734277) has the molecular formula C12H14ClF2N4O2P and a molecular weight of 350.69 g/mol. Its IUPAC name is N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine.

Molecular Properties

Compound NameN-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
PubChem CID162734277
Molecular FormulaC12H14ClF2N4O2P
Molecular Weight350.69 g/mol
Exact Mass350.05
IUPAC NameN-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
SMILESCCNP(C)(=O)Cc1ccc(-c2noc(C(F)(F)Cl)n2)cn1
InChIInChI=1S/C12H14ClF2N4O2P/c1-3-17-22(2,20)7-9-5-4-8(6-16-9)10-18-11(21-19-10)12(13,14)15/h4-6H,3,7H2,1-2H3,(H,17,20)
InChIKeyFOARPGWKDXAWGU-UHFFFAOYSA-N
XLogP3.44
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.69
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline
CID 162734168
2,6-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]aniline
CID 162734297
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]-2,4-difluoroaniline
CID 162734336
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]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
CID 162734404
4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine
CID 162734476
N-methoxy-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 158004258
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline
CID 162734209
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-methylphosphoryl]aniline
CID 162734185
5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 155744148
3-(2-methoxyethylamino)-4-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708332

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine?
The IUPAC name of N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine (CID 162734277) is N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine.
What is the SMILES notation for N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine?
The canonical SMILES for N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine is CCNP(C)(=O)Cc1ccc(-c2noc(C(F)(F)Cl)n2)cn1.
What is the InChIKey of N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine?
The InChIKey is FOARPGWKDXAWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2N4O2P/c1-3-17-22(2,20)7-9-5-4-8(6-16-9)10-18-11(21-19-10)12(13,14)15/h4-6H,3,7H2,1-2H3,(H,17,20).
What are the key properties of N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine?
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine has a molecular weight of 350.69 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine is sourced from PubChem (CID 162734277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).