3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C30H26BrF3NOP — CID 140976527

IUPAC3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26BrF3NOP/c31-37(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-20-21-35(29(28)36)22-23-16-18-24(19-17-23)30(32,33)34/h1-19,28H,20-22H2
InChIKeyFZVQGMPJLVSGTN-UHFFFAOYSA-N
MW584.42 g/mol
LogP6.65
Rot. Bonds6

About 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 140976527) has the molecular formula C30H26BrF3NOP and a molecular weight of 584.42 g/mol. Its IUPAC name is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID140976527
Molecular FormulaC30H26BrF3NOP
Molecular Weight584.42 g/mol
Exact Mass583.09
IUPAC Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26BrF3NOP/c31-37(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-20-21-35(29(28)36)22-23-16-18-24(19-17-23)30(32,33)34/h1-19,28H,20-22H2
InChIKeyFZVQGMPJLVSGTN-UHFFFAOYSA-N
XLogP6.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 56.65
H-Bond Donors ≤ 50
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 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 140976527) is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is FZVQGMPJLVSGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrF3NOP/c31-37(25-10-4-1-5-11-25,26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-20-21-35(29(28)36)22-23-16-18-24(19-17-23)30(32,33)34/h1-19,28H,20-22H2.
What are the key properties of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 584.42 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 140976527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).