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

C19H18ClF3N3O3P — CID 162734194

IUPACN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine
SMILESCCOP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)NCc1ccccc1
InChIInChI=1S/C19H18ClF3N3O3P/c1-2-28-30(27,24-11-13-6-4-3-5-7-13)12-15-9-8-14(10-16(15)21)17-25-18(29-26-17)19(20,22)23/h3-10H,2,11-12H2,1H3,(H,24,27)
InChIKeyPHOLFKLXJTXHLG-UHFFFAOYSA-N
MW459.79 g/mol
LogP5.68
Rot. Bonds9

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

N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine (PubChem CID 162734194) has the molecular formula C19H18ClF3N3O3P and a molecular weight of 459.79 g/mol. Its IUPAC name is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine
PubChem CID162734194
Molecular FormulaC19H18ClF3N3O3P
Molecular Weight459.79 g/mol
Exact Mass459.07
IUPAC NameN-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine
SMILESCCOP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)NCc1ccccc1
InChIInChI=1S/C19H18ClF3N3O3P/c1-2-28-30(27,24-11-13-6-4-3-5-7-13)12-15-9-8-14(10-16(15)21)17-25-18(29-26-17)19(20,22)23/h3-10H,2,11-12H2,1H3,(H,24,27)
InChIKeyPHOLFKLXJTXHLG-UHFFFAOYSA-N
XLogP5.68
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.79
LogP ≤ 55.68
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-(3-chlorophenyl)methanamine
CID 162734347
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-ethoxyphosphoryl]-2,4-difluoroaniline
CID 162734336
[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methanamine;hydrochloride
CID 175801188
4-bromo-2-chloro-N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-methylphosphoryl]aniline
CID 162734182
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]-methylphosphoryl]aniline
CID 162734185
2,6-dichloro-N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-ethoxyphosphoryl]aniline
CID 162734297
N-[ethoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]phosphoryl]-3-fluoroaniline
CID 162734135
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3,4-difluoroaniline
CID 162734183
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-oxobutanamide
CID 137366797
N-[[5-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylphosphoryl]ethanamine
CID 162734277
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylphosphoryl]-3-methylaniline
CID 162734404

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]-1-phenylmethanamine?
The IUPAC name of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine (CID 162734194) is N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine.
What is the SMILES notation for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine?
The canonical SMILES for N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine is CCOP(=O)(Cc1ccc(-c2noc(C(F)(F)Cl)n2)cc1F)NCc1ccccc1.
What is the InChIKey of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine?
The InChIKey is PHOLFKLXJTXHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N3O3P/c1-2-28-30(27,24-11-13-6-4-3-5-7-13)12-15-9-8-14(10-16(15)21)17-25-18(29-26-17)19(20,22)23/h3-10H,2,11-12H2,1H3,(H,24,27).
What are the key properties of N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine?
N-[[4-[5-[chloro(difluoro)methyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl]methyl-ethoxyphosphoryl]-1-phenylmethanamine has a molecular weight of 459.79 g/mol, XLogP of 5.68, 9 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]-1-phenylmethanamine is sourced from PubChem (CID 162734194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).