N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline

C18H16F4N3O3P — CID 162734135

IUPACN-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
SMILESCCOP(=O)(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C18H16F4N3O3P/c1-2-27-29(26,25-15-5-3-4-14(19)10-15)11-12-6-8-13(9-7-12)16-23-17(28-24-16)18(20,21)22/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyOGYLJEANNARQDF-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.74
Rot. Bonds7

About N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline

N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline (PubChem CID 162734135) has the molecular formula C18H16F4N3O3P and a molecular weight of 429.31 g/mol. Its IUPAC name is N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
PubChem CID162734135
Molecular FormulaC18H16F4N3O3P
Molecular Weight429.31 g/mol
Exact Mass429.09
IUPAC NameN-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
SMILESCCOP(=O)(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)Nc1cccc(F)c1
InChIInChI=1S/C18H16F4N3O3P/c1-2-27-29(26,25-15-5-3-4-14(19)10-15)11-12-6-8-13(9-7-12)16-23-17(28-24-16)18(20,21)22/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyOGYLJEANNARQDF-UHFFFAOYSA-N
XLogP5.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline
CID 162734424
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
CID 162734404
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]-2,4-difluoroaniline
CID 162734336
3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
2,6-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]aniline
CID 162734297
3-fluoro-N-[methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfanylidene]benzamide
CID 146264395
4-chloro-N-[ethoxy-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phosphoryl]aniline
CID 162734475
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]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine
CID 162734194
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-(3-chlorophenyl)methanamine
CID 162734347
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
ethyl 2-oxo-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetate
CID 129285064

Frequently Asked Questions

What is the IUPAC name of N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline?
The IUPAC name of N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline (CID 162734135) is N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline.
What is the SMILES notation for N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline?
The canonical SMILES for N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline is CCOP(=O)(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)Nc1cccc(F)c1.
What is the InChIKey of N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline?
The InChIKey is OGYLJEANNARQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N3O3P/c1-2-27-29(26,25-15-5-3-4-14(19)10-15)11-12-6-8-13(9-7-12)16-23-17(28-24-16)18(20,21)22/h3-10H,2,11H2,1H3,(H,25,26).
What are the key properties of N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline?
N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline has a molecular weight of 429.31 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline is sourced from PubChem (CID 162734135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).