N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline

C13H19F3NO3P — CID 15182143

IUPACN-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H19F3NO3P/c1-4-19-21(18,20-5-2)12(13(14,15)16)17-11-8-6-10(3)7-9-11/h6-9,12,17H,4-5H2,1-3H3
InChIKeyCVJVIDXSBVPPRF-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.56
Rot. Bonds7

About N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline

N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline (PubChem CID 15182143) has the molecular formula C13H19F3NO3P and a molecular weight of 325.27 g/mol. Its IUPAC name is N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline.

Molecular Properties

Compound NameN-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline
PubChem CID15182143
Molecular FormulaC13H19F3NO3P
Molecular Weight325.27 g/mol
Exact Mass325.11
IUPAC NameN-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C13H19F3NO3P/c1-4-19-21(18,20-5-2)12(13(14,15)16)17-11-8-6-10(3)7-9-11/h6-9,12,17H,4-5H2,1-3H3
InChIKeyCVJVIDXSBVPPRF-UHFFFAOYSA-N
XLogP4.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline?
The IUPAC name of N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline (CID 15182143) is N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline.
What is the SMILES notation for N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline?
The canonical SMILES for N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline is CCOP(=O)(OCC)C(Nc1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline?
The InChIKey is CVJVIDXSBVPPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3NO3P/c1-4-19-21(18,20-5-2)12(13(14,15)16)17-11-8-6-10(3)7-9-11/h6-9,12,17H,4-5H2,1-3H3.
What are the key properties of N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline?
N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline has a molecular weight of 325.27 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diethoxyphosphoryl-2,2,2-trifluoroethyl)-4-methylaniline is sourced from PubChem (CID 15182143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).