N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline

C19H24FN2O5P — CID 21210975

IUPACN-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C19H24FN2O5P/c1-13(2)26-28(25,27-14(3)4)19(15-8-10-16(20)11-9-15)21-17-6-5-7-18(12-17)22(23)24/h5-14,19,21H,1-4H3
InChIKeyWDTWODXZBXZHQB-UHFFFAOYSA-N
MW410.38 g/mol
LogP5.89
Rot. Bonds9

About N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline

N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline (PubChem CID 21210975) has the molecular formula C19H24FN2O5P and a molecular weight of 410.38 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
PubChem CID21210975
Molecular FormulaC19H24FN2O5P
Molecular Weight410.38 g/mol
Exact Mass410.14
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
SMILESCC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C19H24FN2O5P/c1-13(2)26-28(25,27-14(3)4)19(15-8-10-16(20)11-9-15)21-17-6-5-7-18(12-17)22(23)24/h5-14,19,21H,1-4H3
InChIKeyWDTWODXZBXZHQB-UHFFFAOYSA-N
XLogP5.89
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 21210976
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
CID 21211032
N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760
N-[di(propan-2-yloxy)phosphoryl-(4-propan-2-ylphenyl)methyl]aniline
CID 18859987
(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
CID 2313843
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-nitroaniline
CID 83117361

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline (CID 21210975) is N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline is CC(C)OP(=O)(OC(C)C)C(Nc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline?
The InChIKey is WDTWODXZBXZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN2O5P/c1-13(2)26-28(25,27-14(3)4)19(15-8-10-16(20)11-9-15)21-17-6-5-7-18(12-17)22(23)24/h5-14,19,21H,1-4H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline?
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline has a molecular weight of 410.38 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 21210975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).