N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline

C15H21F3N3O5P — CID 91970173

IUPACN-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOP(=O)(OC)C(C)(C)CC(C)=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21F3N3O5P/c1-10(9-14(2,3)27(24,25-4)26-5)19-20-12-7-6-11(15(16,17)18)8-13(12)21(22)23/h6-8,20H,9H2,1-5H3
InChIKeyJPQGCSPJMMSQLM-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.06
Rot. Bonds8

About N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline

N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 91970173) has the molecular formula C15H21F3N3O5P and a molecular weight of 411.32 g/mol. Its IUPAC name is N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID91970173
Molecular FormulaC15H21F3N3O5P
Molecular Weight411.32 g/mol
Exact Mass411.12
IUPAC NameN-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOP(=O)(OC)C(C)(C)CC(C)=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21F3N3O5P/c1-10(9-14(2,3)27(24,25-4)26-5)19-20-12-7-6-11(15(16,17)18)8-13(12)21(22)23/h6-8,20H,9H2,1-5H3
InChIKeyJPQGCSPJMMSQLM-UHFFFAOYSA-N
XLogP5.06
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitroaniline
CID 91970172
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826155
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 18269247
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3949220
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563

Frequently Asked Questions

What is the IUPAC name of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline (CID 91970173) is N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline is COP(=O)(OC)C(C)(C)CC(C)=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is JPQGCSPJMMSQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N3O5P/c1-10(9-14(2,3)27(24,25-4)26-5)19-20-12-7-6-11(15(16,17)18)8-13(12)21(22)23/h6-8,20H,9H2,1-5H3.
What are the key properties of N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 411.32 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 91970173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).