4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline

C17H12BrCl2F3N3O2P — CID 162734182

IUPAC4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline
SMILESCP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H12BrCl2F3N3O2P/c1-29(27,26-14-5-4-11(18)7-12(14)19)8-10-3-2-9(6-13(10)21)15-24-16(28-25-15)17(20,22)23/h2-7H,8H2,1H3,(H,26,27)
InChIKeyWHVRPRSHLMBPOH-UHFFFAOYSA-N
MW529.08 g/mol
LogP7.10
Rot. Bonds6

About 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline

4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline (PubChem CID 162734182) has the molecular formula C17H12BrCl2F3N3O2P and a molecular weight of 529.08 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline
PubChem CID162734182
Molecular FormulaC17H12BrCl2F3N3O2P
Molecular Weight529.08 g/mol
Exact Mass526.92
IUPAC Name4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline
SMILESCP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C17H12BrCl2F3N3O2P/c1-29(27,26-14-5-4-11(18)7-12(14)19)8-10-3-2-9(6-13(10)21)15-24-16(28-25-15)17(20,22)23/h2-7H,8H2,1H3,(H,26,27)
InChIKeyWHVRPRSHLMBPOH-UHFFFAOYSA-N
XLogP7.10
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 57.10
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

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-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
CID 175801188
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]-methylphosphoryl]aniline
CID 162734185
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]-methylphosphoryl]-3,5-difluoroaniline
CID 162734209
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-methylphosphoryl]methanamine
CID 162734350
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]-2,4-difluoroaniline
CID 162734336
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
CID 162734277
3-[4-[(4,5-dichloroimidazol-1-yl)methyl]-3-fluorophenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532712

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline (CID 162734182) is 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline is CP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline?
The InChIKey is WHVRPRSHLMBPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2F3N3O2P/c1-29(27,26-14-5-4-11(18)7-12(14)19)8-10-3-2-9(6-13(10)21)15-24-16(28-25-15)17(20,22)23/h2-7H,8H2,1H3,(H,26,27).
What are the key properties of 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline?
4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline has a molecular weight of 529.08 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline is sourced from PubChem (CID 162734182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).