bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane

C23H21F3NO2P — CID 175099487

IUPACbis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)C(C[N+](=O)[O-])c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H21F3NO2P/c1-16-7-11-18(12-8-16)30(19-13-9-17(2)10-14-19)22(15-27(28)29)20-5-3-4-6-21(20)23(24,25)26/h3-14,22H,15H2,1-2H3
InChIKeyZPEKCZPLRSQNTO-UHFFFAOYSA-N
MW431.39 g/mol
LogP5.77
Rot. Bonds6

About bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane

bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane (PubChem CID 175099487) has the molecular formula C23H21F3NO2P and a molecular weight of 431.39 g/mol. Its IUPAC name is bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane.

Molecular Properties

Compound Namebis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane
PubChem CID175099487
Molecular FormulaC23H21F3NO2P
Molecular Weight431.39 g/mol
Exact Mass431.13
IUPAC Namebis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)C(C[N+](=O)[O-])c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H21F3NO2P/c1-16-7-11-18(12-8-16)30(19-13-9-17(2)10-14-19)22(15-27(28)29)20-5-3-4-6-21(20)23(24,25)26/h3-14,22H,15H2,1-2H3
InChIKeyZPEKCZPLRSQNTO-UHFFFAOYSA-N
XLogP5.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.39
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane?
The IUPAC name of bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane (CID 175099487) is bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane.
What is the SMILES notation for bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane?
The canonical SMILES for bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane is Cc1ccc(P(c2ccc(C)cc2)C(C[N+](=O)[O-])c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane?
The InChIKey is ZPEKCZPLRSQNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3NO2P/c1-16-7-11-18(12-8-16)30(19-13-9-17(2)10-14-19)22(15-27(28)29)20-5-3-4-6-21(20)23(24,25)26/h3-14,22H,15H2,1-2H3.
What are the key properties of bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane?
bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane has a molecular weight of 431.39 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane is sourced from PubChem (CID 175099487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).