N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline

C21H29FNO3P — CID 2910572

IUPACN-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline
SMILESCC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H29FNO3P/c1-16(2)14-25-27(24,26-15-17(3)4)21(18-10-12-19(22)13-11-18)23-20-8-6-5-7-9-20/h5-13,16-17,21,23H,14-15H2,1-4H3
InChIKeyUVUMVPUPXCSFJN-UHFFFAOYSA-N
MW393.44 g/mol
LogP6.47
Rot. Bonds10

About N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline

N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline (PubChem CID 2910572) has the molecular formula C21H29FNO3P and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline.

Molecular Properties

Compound NameN-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline
PubChem CID2910572
Molecular FormulaC21H29FNO3P
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC NameN-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline
SMILESCC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H29FNO3P/c1-16(2)14-25-27(24,26-15-17(3)4)21(18-10-12-19(22)13-11-18)23-20-8-6-5-7-9-20/h5-13,16-17,21,23H,14-15H2,1-4H3
InChIKeyUVUMVPUPXCSFJN-UHFFFAOYSA-N
XLogP6.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 56.47
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-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
The IUPAC name of N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline (CID 2910572) is N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline.
What is the SMILES notation for N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
The canonical SMILES for N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline is CC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
The InChIKey is UVUMVPUPXCSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FNO3P/c1-16(2)14-25-27(24,26-15-17(3)4)21(18-10-12-19(22)13-11-18)23-20-8-6-5-7-9-20/h5-13,16-17,21,23H,14-15H2,1-4H3.
What are the key properties of N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline?
N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline has a molecular weight of 393.44 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-methylpropoxy)phosphoryl-(4-fluorophenyl)methyl]aniline is sourced from PubChem (CID 2910572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).