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

C20H26FN2O5P — CID 21210976

IUPACN-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NC(c2ccc(F)cc2)P(=O)(OC(C)C)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26FN2O5P/c1-13(2)27-29(26,28-14(3)4)20(16-7-9-17(21)10-8-16)22-18-11-6-15(5)19(12-18)23(24)25/h6-14,20,22H,1-5H3
InChIKeyPBKLHVSQWIVZEP-UHFFFAOYSA-N
MW424.41 g/mol
LogP6.20
Rot. Bonds9

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

N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline (PubChem CID 21210976) has the molecular formula C20H26FN2O5P and a molecular weight of 424.41 g/mol. Its IUPAC name is N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline
PubChem CID21210976
Molecular FormulaC20H26FN2O5P
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC NameN-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NC(c2ccc(F)cc2)P(=O)(OC(C)C)OC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26FN2O5P/c1-13(2)27-29(26,28-14(3)4)20(16-7-9-17(21)10-8-16)22-18-11-6-15(5)19(12-18)23(24)25/h6-14,20,22H,1-5H3
InChIKeyPBKLHVSQWIVZEP-UHFFFAOYSA-N
XLogP6.20
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 56.20
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-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760
N-[diethoxyphosphoryl-(3,4,5-trimethoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 21210724
N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
N-but-3-yn-2-yl-4-methyl-3-nitroaniline
CID 114418119
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43785537
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
N-[di(propan-2-yloxy)phosphoryl-(4-methylsulfanylphenyl)methyl]-4-methylaniline
CID 21210765
N-[(R)-di(propan-2-yloxy)phosphoryl-phenylmethyl]naphthalen-2-amine
CID 2054260
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
N-(dicyclopropylmethyl)-4-methyl-3-nitroaniline
CID 43718375

Frequently Asked Questions

What is the IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline (CID 21210976) is N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline is Cc1ccc(NC(c2ccc(F)cc2)P(=O)(OC(C)C)OC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline?
The InChIKey is PBKLHVSQWIVZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN2O5P/c1-13(2)27-29(26,28-14(3)4)20(16-7-9-17(21)10-8-16)22-18-11-6-15(5)19(12-18)23(24)25/h6-14,20,22H,1-5H3.
What are the key properties of N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline?
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-4-methyl-3-nitroaniline has a molecular weight of 424.41 g/mol, XLogP of 6.20, 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]-4-methyl-3-nitroaniline is sourced from PubChem (CID 21210976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).