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

C17H20F2NO3P — CID 16744084

IUPACN-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1F)c1cccc(F)c1
InChIInChI=1S/C17H20F2NO3P/c1-3-22-24(21,23-4-2)17(13-8-7-9-14(18)12-13)20-16-11-6-5-10-15(16)19/h5-12,17,20H,3-4H2,1-2H3
InChIKeyRYWQQTYTYVVVGF-UHFFFAOYSA-N
MW355.32 g/mol
LogP5.34
Rot. Bonds8

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

N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline (PubChem CID 16744084) has the molecular formula C17H20F2NO3P and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
PubChem CID16744084
Molecular FormulaC17H20F2NO3P
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC NameN-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
SMILESCCOP(=O)(OCC)C(Nc1ccccc1F)c1cccc(F)c1
InChIInChI=1S/C17H20F2NO3P/c1-3-22-24(21,23-4-2)17(13-8-7-9-14(18)12-13)20-16-11-6-5-10-15(16)19/h5-12,17,20H,3-4H2,1-2H3
InChIKeyRYWQQTYTYVVVGF-UHFFFAOYSA-N
XLogP5.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
N-[dipropoxyphosphoryl(phenyl)methyl]-3-fluorobenzamide
CID 24787414
1-diethoxyphosphoryl-N-[diethoxyphosphoryl(naphthalen-2-yl)methyl]-1-naphthalen-2-ylmethanamine
CID 102252523
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
N-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylaniline
CID 71816642
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-4-fluorobenzamide
CID 2324721
2-ethoxy-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43191738
3-[[diethoxyphosphoryl-(3-hydroxyphenyl)methyl]amino]-N-phenylbenzenesulfonamide
CID 176509176
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline?
The IUPAC name of N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline (CID 16744084) is N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline is CCOP(=O)(OCC)C(Nc1ccccc1F)c1cccc(F)c1.
What is the InChIKey of N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline?
The InChIKey is RYWQQTYTYVVVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2NO3P/c1-3-22-24(21,23-4-2)17(13-8-7-9-14(18)12-13)20-16-11-6-5-10-15(16)19/h5-12,17,20H,3-4H2,1-2H3.
What are the key properties of N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline?
N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline has a molecular weight of 355.32 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 16744084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).