2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene

C18H19F3NO5P — CID 42645198

IUPAC2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)c1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F3NO5P/c1-3-26-28(25,27-4-2)17(13-8-6-5-7-9-13)15-12-14(18(19,20)21)10-11-16(15)22(23)24/h5-12,17H,3-4H2,1-2H3
InChIKeyJOMXKSLXDSNSET-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.97
Rot. Bonds8

About 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene

2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene (PubChem CID 42645198) has the molecular formula C18H19F3NO5P and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene
PubChem CID42645198
Molecular FormulaC18H19F3NO5P
Molecular Weight417.32 g/mol
Exact Mass417.10
IUPAC Name2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)c1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19F3NO5P/c1-3-26-28(25,27-4-2)17(13-8-6-5-7-9-13)15-12-14(18(19,20)21)10-11-16(15)22(23)24/h5-12,17H,3-4H2,1-2H3
InChIKeyJOMXKSLXDSNSET-UHFFFAOYSA-N
XLogP5.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene (CID 42645198) is 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene is CCOP(=O)(OCC)C(c1ccccc1)c1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene?
The InChIKey is JOMXKSLXDSNSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3NO5P/c1-3-26-28(25,27-4-2)17(13-8-6-5-7-9-13)15-12-14(18(19,20)21)10-11-16(15)22(23)24/h5-12,17H,3-4H2,1-2H3.
What are the key properties of 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene?
2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene has a molecular weight of 417.32 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 42645198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).