2-(diethoxyphosphorylmethyl)-3-fluoroaniline

C11H17FNO3P — CID 166609654

IUPAC2-(diethoxyphosphorylmethyl)-3-fluoroaniline
SMILESCCOP(=O)(Cc1c(N)cccc1F)OCC
InChIInChI=1S/C11H17FNO3P/c1-3-15-17(14,16-4-2)8-9-10(12)6-5-7-11(9)13/h5-7H,3-4,8,13H2,1-2H3
InChIKeyOULDWINKZCJJSR-UHFFFAOYSA-N
MW261.23 g/mol
LogP3.17
Rot. Bonds6

About 2-(diethoxyphosphorylmethyl)-3-fluoroaniline

2-(diethoxyphosphorylmethyl)-3-fluoroaniline (PubChem CID 166609654) has the molecular formula C11H17FNO3P and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)-3-fluoroaniline
PubChem CID166609654
Molecular FormulaC11H17FNO3P
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Name2-(diethoxyphosphorylmethyl)-3-fluoroaniline
SMILESCCOP(=O)(Cc1c(N)cccc1F)OCC
InChIInChI=1S/C11H17FNO3P/c1-3-15-17(14,16-4-2)8-9-10(12)6-5-7-11(9)13/h5-7H,3-4,8,13H2,1-2H3
InChIKeyOULDWINKZCJJSR-UHFFFAOYSA-N
XLogP3.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(diethoxyphosphorylmethyl)-2-fluoroaniline
CID 86697720
azane;2-ethyl-3-fluoroaniline
CID 68647628
3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 20687305
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
2-(diethoxyphosphorylmethylsulfanyl)aniline
CID 54441509
(2-amino-6-fluorophenyl)methylazanium
CID 7144995
N-[(2-amino-6-fluorophenyl)methoxy]propanamide
CID 90192871
2-bromo-1-(diethoxyphosphorylmethyl)-3,4-difluorobenzene
CID 171157622
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
2-(diethoxyphosphorylmethyl)-5-(2-fluorophenyl)pyridine
CID 59016132
(S)-diethoxyphosphoryl-(2,3-difluorophenyl)methanamine
CID 171191753

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)-3-fluoroaniline?
The IUPAC name of 2-(diethoxyphosphorylmethyl)-3-fluoroaniline (CID 166609654) is 2-(diethoxyphosphorylmethyl)-3-fluoroaniline.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)-3-fluoroaniline?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)-3-fluoroaniline is CCOP(=O)(Cc1c(N)cccc1F)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)-3-fluoroaniline?
The InChIKey is OULDWINKZCJJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FNO3P/c1-3-15-17(14,16-4-2)8-9-10(12)6-5-7-11(9)13/h5-7H,3-4,8,13H2,1-2H3.
What are the key properties of 2-(diethoxyphosphorylmethyl)-3-fluoroaniline?
2-(diethoxyphosphorylmethyl)-3-fluoroaniline has a molecular weight of 261.23 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)-3-fluoroaniline is sourced from PubChem (CID 166609654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).