N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline

C19H22F3N2O6P — CID 54390541

IUPACN-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline
SMILESCCOP(=O)(CNc1cc(OCc2ccccc2)c(C(F)(F)F)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C19H22F3N2O6P/c1-3-29-31(27,30-4-2)13-23-16-11-18(28-12-14-8-6-5-7-9-14)15(19(20,21)22)10-17(16)24(25)26/h5-11,23H,3-4,12-13H2,1-2H3
InChIKeyVGIBFDXFBFTMGZ-UHFFFAOYSA-N
MW462.36 g/mol
LogP5.83
Rot. Bonds11

About N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline

N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline (PubChem CID 54390541) has the molecular formula C19H22F3N2O6P and a molecular weight of 462.36 g/mol. Its IUPAC name is N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline
PubChem CID54390541
Molecular FormulaC19H22F3N2O6P
Molecular Weight462.36 g/mol
Exact Mass462.12
IUPAC NameN-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline
SMILESCCOP(=O)(CNc1cc(OCc2ccccc2)c(C(F)(F)F)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C19H22F3N2O6P/c1-3-29-31(27,30-4-2)13-23-16-11-18(28-12-14-8-6-5-7-9-14)15(19(20,21)22)10-17(16)24(25)26/h5-11,23H,3-4,12-13H2,1-2H3
InChIKeyVGIBFDXFBFTMGZ-UHFFFAOYSA-N
XLogP5.83
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

butyl 2-[5-(diethoxyphosphorylmethylamino)-4-nitro-2-(trifluoromethyl)phenoxy]acetate
CID 54265902
5-ethoxy-N-ethyl-2-nitro-4-(trifluoromethyl)aniline
CID 154134318
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
1-N-(diethoxyphosphorylmethyl)-4-nitronaphthalene-1,2-diamine
CID 23196366
N-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095
1-ethoxy-4-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 171003917
N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126103936
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
3-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]benzonitrile
CID 60586377
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352

Frequently Asked Questions

What is the IUPAC name of N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline?
The IUPAC name of N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline (CID 54390541) is N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline is CCOP(=O)(CNc1cc(OCc2ccccc2)c(C(F)(F)F)cc1[N+](=O)[O-])OCC.
What is the InChIKey of N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline?
The InChIKey is VGIBFDXFBFTMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N2O6P/c1-3-29-31(27,30-4-2)13-23-16-11-18(28-12-14-8-6-5-7-9-14)15(19(20,21)22)10-17(16)24(25)26/h5-11,23H,3-4,12-13H2,1-2H3.
What are the key properties of N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline?
N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline has a molecular weight of 462.36 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethoxyphosphorylmethyl)-2-nitro-5-phenylmethoxy-4-(trifluoromethyl)aniline is sourced from PubChem (CID 54390541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).