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

C16H11ClF4N3O2P — CID 162734209

IUPACN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline
SMILESCP(=O)(Nc1cc(F)cc(F)c1)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C16H11ClF4N3O2P/c1-27(25,24-12-7-10(18)6-11(19)8-12)13-4-2-9(3-5-13)14-22-15(26-23-14)16(17,20)21/h2-8H,1H3,(H,24,25)
InChIKeyHZCNEHCJICVGKA-UHFFFAOYSA-N
MW419.70 g/mol
LogP4.95
Rot. Bonds5

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

N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline (PubChem CID 162734209) has the molecular formula C16H11ClF4N3O2P and a molecular weight of 419.70 g/mol. Its IUPAC name is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline.

Molecular Properties

Compound NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline
PubChem CID162734209
Molecular FormulaC16H11ClF4N3O2P
Molecular Weight419.70 g/mol
Exact Mass419.02
IUPAC NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline
SMILESCP(=O)(Nc1cc(F)cc(F)c1)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1
InChIInChI=1S/C16H11ClF4N3O2P/c1-27(25,24-12-7-10(18)6-11(19)8-12)13-4-2-9(3-5-13)14-22-15(26-23-14)16(17,20)21/h2-8H,1H3,(H,24,25)
InChIKeyHZCNEHCJICVGKA-UHFFFAOYSA-N
XLogP4.95
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.70
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-2-fluorophenyl]-methylphosphoryl]aniline
CID 162734185
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
4-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]morpholine
CID 162734476
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
CID 162734404
4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline
CID 162734182
2,4-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]aniline
CID 162734168
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline
CID 162734424
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
CID 162734277
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]-2,4-difluoroaniline
CID 162734336
3-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155192123
N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
CID 162734135

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline?
The IUPAC name of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline (CID 162734209) is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline.
What is the SMILES notation for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline?
The canonical SMILES for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline is CP(=O)(Nc1cc(F)cc(F)c1)c1ccc(-c2noc(C(F)(F)Cl)n2)cc1.
What is the InChIKey of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline?
The InChIKey is HZCNEHCJICVGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N3O2P/c1-27(25,24-12-7-10(18)6-11(19)8-12)13-4-2-9(3-5-13)14-22-15(26-23-14)16(17,20)21/h2-8H,1H3,(H,24,25).
What are the key properties of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline?
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline has a molecular weight of 419.70 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]-3,5-difluoroaniline is sourced from PubChem (CID 162734209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).