N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline

C17H20FN2O5P — CID 21210822

IUPACN-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C17H20FN2O5P/c1-3-24-26(23,25-4-2)17(15-10-5-6-11-16(15)18)19-13-8-7-9-14(12-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3
InChIKeyYGKOPEZJPCISFP-UHFFFAOYSA-N
MW382.33 g/mol
LogP5.11
Rot. Bonds9

About N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline

N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline (PubChem CID 21210822) has the molecular formula C17H20FN2O5P and a molecular weight of 382.33 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
PubChem CID21210822
Molecular FormulaC17H20FN2O5P
Molecular Weight382.33 g/mol
Exact Mass382.11
IUPAC NameN-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C17H20FN2O5P/c1-3-24-26(23,25-4-2)17(15-10-5-6-11-16(15)18)19-13-8-7-9-14(12-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3
InChIKeyYGKOPEZJPCISFP-UHFFFAOYSA-N
XLogP5.11
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
CID 16744084
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
N-[diethoxyphosphoryl-(2,4-dimethoxyphenyl)methyl]-2-methyl-4-nitroaniline
CID 21210928
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline
CID 43718031
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline (CID 21210822) is N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline is CCOP(=O)(OCC)C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1F.
What is the InChIKey of N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline?
The InChIKey is YGKOPEZJPCISFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN2O5P/c1-3-24-26(23,25-4-2)17(15-10-5-6-11-16(15)18)19-13-8-7-9-14(12-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline?
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline has a molecular weight of 382.33 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 21210822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).