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

C18H14ClF5N3O3P — CID 162734424

IUPACN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline
SMILESCCOP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H14ClF5N3O3P/c1-2-29-31(28,27-12-5-6-13(20)15(22)8-12)9-11-4-3-10(7-14(11)21)16-25-17(30-26-16)18(19,23)24/h3-8H,2,9H2,1H3,(H,27,28)
InChIKeyGEZFHDUHZIXOHH-UHFFFAOYSA-N
MW481.75 g/mol
LogP6.28
Rot. Bonds8

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

N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline (PubChem CID 162734424) has the molecular formula C18H14ClF5N3O3P and a molecular weight of 481.75 g/mol. Its IUPAC name is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline
PubChem CID162734424
Molecular FormulaC18H14ClF5N3O3P
Molecular Weight481.75 g/mol
Exact Mass481.04
IUPAC NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline
SMILESCCOP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)Nc1ccc(F)c(F)c1
InChIInChI=1S/C18H14ClF5N3O3P/c1-2-29-31(28,27-12-5-6-13(20)15(22)8-12)9-11-4-3-10(7-14(11)21)16-25-17(30-26-16)18(19,23)24/h3-8H,2,9H2,1H3,(H,27,28)
InChIKeyGEZFHDUHZIXOHH-UHFFFAOYSA-N
XLogP6.28
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.75
LogP ≤ 56.28
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

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-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]-2,4-difluoroaniline
CID 162734336
N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
CID 162734135
4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline
CID 162734182
[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
CID 175801188
2,6-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]aniline
CID 162734297
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]-methylphosphoryl]-3,5-difluoroaniline
CID 162734209
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
CID 162734404
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline?
The IUPAC name of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline (CID 162734424) is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline.
What is the SMILES notation for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline?
The canonical SMILES for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline is CCOP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline?
The InChIKey is GEZFHDUHZIXOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N3O3P/c1-2-29-31(28,27-12-5-6-13(20)15(22)8-12)9-11-4-3-10(7-14(11)21)16-25-17(30-26-16)18(19,23)24/h3-8H,2,9H2,1H3,(H,27,28).
What are the key properties of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline?
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline has a molecular weight of 481.75 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-3,4-difluoroaniline is sourced from PubChem (CID 162734424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).