2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane

C23H22F3O2P — CID 174418794

IUPAC2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane
SMILESCc1ccccc1P(c1ccccc1C)c1ccccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21P.C2HF3O2/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;3-2(4,5)1(6)7/h4-15H,1-3H3;(H,6,7)
InChIKeyKZYOSLLMJAAEPV-UHFFFAOYSA-N
MW418.40 g/mol
LogP5.00
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane

2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane (PubChem CID 174418794) has the molecular formula C23H22F3O2P and a molecular weight of 418.40 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane
PubChem CID174418794
Molecular FormulaC23H22F3O2P
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane
SMILESCc1ccccc1P(c1ccccc1C)c1ccccc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21P.C2HF3O2/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;3-2(4,5)1(6)7/h4-15H,1-3H3;(H,6,7)
InChIKeyKZYOSLLMJAAEPV-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane?
The IUPAC name of 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane (CID 174418794) is 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane?
The canonical SMILES for 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane is Cc1ccccc1P(c1ccccc1C)c1ccccc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane?
The InChIKey is KZYOSLLMJAAEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21P.C2HF3O2/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;3-2(4,5)1(6)7/h4-15H,1-3H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane?
2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane has a molecular weight of 418.40 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;tris(2-methylphenyl)phosphane is sourced from PubChem (CID 174418794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).