3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine

C20H20F3N2O3P — CID 15466473

IUPAC3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine
SMILESCCOP(=O)(OCC)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccccc1
InChIInChI=1S/C20H20F3N2O3P/c1-3-27-29(26,28-4-2)18-13-24-17-12-14(20(21,22)23)10-11-16(17)19(18)25-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,24,25)
InChIKeySBYBKKYPMMFWRP-UHFFFAOYSA-N
MW424.36 g/mol
LogP5.89
Rot. Bonds7

About 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine

3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine (PubChem CID 15466473) has the molecular formula C20H20F3N2O3P and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine.

Molecular Properties

Compound Name3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine
PubChem CID15466473
Molecular FormulaC20H20F3N2O3P
Molecular Weight424.36 g/mol
Exact Mass424.12
IUPAC Name3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine
SMILESCCOP(=O)(OCC)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccccc1
InChIInChI=1S/C20H20F3N2O3P/c1-3-27-29(26,28-4-2)18-13-24-17-12-14(20(21,22)23)10-11-16(17)19(18)25-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,24,25)
InChIKeySBYBKKYPMMFWRP-UHFFFAOYSA-N
XLogP5.89
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
CID 166609883
2-diethoxyphosphoryl-5-(trifluoromethyl)aniline
CID 166609975
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 18473839
ethyl 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477202
ethyl 4-(2,5-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477181
ethyl 4-(2,4-dichloroanilino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477194
dimethyl 2-[[3-ethoxycarbonyl-7-(trifluoromethyl)quinolin-4-yl]amino]benzene-1,4-dicarboxylate
CID 23477154
5-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 102290576
2,6-bis(diethoxyphosphoryl)-4-(trifluoromethyl)aniline
CID 101468435
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 162621200
ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 23477214

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine?
The IUPAC name of 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine (CID 15466473) is 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine.
What is the SMILES notation for 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine?
The canonical SMILES for 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine is CCOP(=O)(OCC)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccccc1.
What is the InChIKey of 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine?
The InChIKey is SBYBKKYPMMFWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N2O3P/c1-3-27-29(26,28-4-2)18-13-24-17-12-14(20(21,22)23)10-11-16(17)19(18)25-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine?
3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine has a molecular weight of 424.36 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-N-phenyl-7-(trifluoromethyl)quinolin-4-amine is sourced from PubChem (CID 15466473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).