4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline

C19H19F3N3OP — CID 169246477

IUPAC4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H19F3N3OP/c1-25-11-18(23-12-25)16-10-15(27(2,3)26)8-9-17(16)24-14-6-4-13(5-7-14)19(20,21)22/h4-12,24H,1-3H3
InChIKeyMJMOCNKDVDYUBV-UHFFFAOYSA-N
MW393.35 g/mol
LogP5.10
Rot. Bonds4

About 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline

4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 169246477) has the molecular formula C19H19F3N3OP and a molecular weight of 393.35 g/mol. Its IUPAC name is 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID169246477
Molecular FormulaC19H19F3N3OP
Molecular Weight393.35 g/mol
Exact Mass393.12
IUPAC Name4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESCn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H19F3N3OP/c1-25-11-18(23-12-25)16-10-15(27(2,3)26)8-9-17(16)24-14-6-4-13(5-7-14)19(20,21)22/h4-12,24H,1-3H3
InChIKeyMJMOCNKDVDYUBV-UHFFFAOYSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.35
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline (CID 169246477) is 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline is Cn1cnc(-c2cc(P(C)(C)=O)ccc2Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is MJMOCNKDVDYUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N3OP/c1-25-11-18(23-12-25)16-10-15(27(2,3)26)8-9-17(16)24-14-6-4-13(5-7-14)19(20,21)22/h4-12,24H,1-3H3.
What are the key properties of 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 393.35 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylphosphoryl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 169246477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).