3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C25H24BrF3NOP — CID 139787048

IUPAC3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1CC(F)(F)F
InChIInChI=1S/C25H24BrF3NOP/c26-32(20-11-4-1-5-12-20,21-13-6-2-7-14-21,22-15-8-3-9-16-22)23-17-10-18-30(24(23)31)19-25(27,28)29/h1-9,11-16,23H,10,17-19H2
InChIKeyWFJMTJWDTJIPBV-UHFFFAOYSA-N
MW522.35 g/mol
LogP5.38
Rot. Bonds5

About 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 139787048) has the molecular formula C25H24BrF3NOP and a molecular weight of 522.35 g/mol. Its IUPAC name is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID139787048
Molecular FormulaC25H24BrF3NOP
Molecular Weight522.35 g/mol
Exact Mass521.07
IUPAC Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1CC(F)(F)F
InChIInChI=1S/C25H24BrF3NOP/c26-32(20-11-4-1-5-12-20,21-13-6-2-7-14-21,22-15-8-3-9-16-22)23-17-10-18-30(24(23)31)19-25(27,28)29/h1-9,11-16,23H,10,17-19H2
InChIKeyWFJMTJWDTJIPBV-UHFFFAOYSA-N
XLogP5.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.35
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Piperidinyl)-2-(triphenylphosphoranylidene)perfluorohexane-1,3-dione
CID 2751575
N,N-diethyl-4,4,4-trifluoro-3-oxo-2-(triphenyl-lambda5-phosphanylidene)butanamide
CID 2752548
Rac-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyrrolidinyl]-triphenylphosphonium bromide
CID 10505810
[2-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium
CID 10505811
[2-Oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium;bromide
CID 22403607
[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-triphenylphosphanium bromide
CID 87795389
[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium bromide
CID 88410802
3-[Bromo(triphenyl)-lambda5-phosphanyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 145826099
4,4,4-Trifluoro-1-piperidin-1-yl-2-(triphenyl-lambda5-phosphanylidene)butane-1,3-dione
CID 10972915
(2-Oxo-2-piperidin-1-ylethyl)-triphenylphosphanium;trifluoromethanesulfonate
CID 11226451
[2-Oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-triphenylphosphanium
CID 22403608
6-Bis(4-fluorophenyl)phosphanylpiperidin-2-one
CID 76530787

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 139787048) is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCCN1CC(F)(F)F.
What is the InChIKey of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is WFJMTJWDTJIPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3NOP/c26-32(20-11-4-1-5-12-20,21-13-6-2-7-14-21,22-15-8-3-9-16-22)23-17-10-18-30(24(23)31)19-25(27,28)29/h1-9,11-16,23H,10,17-19H2.
What are the key properties of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-[bromo(triphenyl)-λ5-phosphanyl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 522.35 g/mol, XLogP of 5.38, 5 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-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 139787048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).