N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine

C22H19F5NO2P — CID 134935332

IUPACN-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine
SMILESCCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19F5NO2P/c1-2-30-31(29,21-19(26)17(24)16(23)18(25)20(21)27)22(15-11-7-4-8-12-15)28-13-14-9-5-3-6-10-14/h3-12,22,28H,2,13H2,1H3
InChIKeyMUHLLSFQLAWOHU-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.81
Rot. Bonds8

About N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine

N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine (PubChem CID 134935332) has the molecular formula C22H19F5NO2P and a molecular weight of 455.36 g/mol. Its IUPAC name is N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine
PubChem CID134935332
Molecular FormulaC22H19F5NO2P
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC NameN-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine
SMILESCCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19F5NO2P/c1-2-30-31(29,21-19(26)17(24)16(23)18(25)20(21)27)22(15-11-7-4-8-12-15)28-13-14-9-5-3-6-10-14/h3-12,22,28H,2,13H2,1H3
InChIKeyMUHLLSFQLAWOHU-UHFFFAOYSA-N
XLogP5.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine?
The IUPAC name of N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine (CID 134935332) is N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine?
The canonical SMILES for N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine is CCOP(=O)(c1c(F)c(F)c(F)c(F)c1F)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine?
The InChIKey is MUHLLSFQLAWOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5NO2P/c1-2-30-31(29,21-19(26)17(24)16(23)18(25)20(21)27)22(15-11-7-4-8-12-15)28-13-14-9-5-3-6-10-14/h3-12,22,28H,2,13H2,1H3.
What are the key properties of N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine?
N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine has a molecular weight of 455.36 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[ethoxy-(2,3,4,5,6-pentafluorophenyl)phosphoryl]-1-phenylmethanamine is sourced from PubChem (CID 134935332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).