N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide

C26H28BrF3NOP — CID 164677143

IUPACN-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC[C@H](C)[C@@H](CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C26H28BrF3NOP/c1-3-20(2)24(31-25(32)26(28,29)30)19-33(27,21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,3,19H2,1-2H3,(H,31,32)/t20-,24+/m0/s1
InChIKeyQLIHKEZXFKRKMB-GBXCKJPGSA-N
MW538.39 g/mol
LogP5.92
Rot. Bonds8

About N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 164677143) has the molecular formula C26H28BrF3NOP and a molecular weight of 538.39 g/mol. Its IUPAC name is N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID164677143
Molecular FormulaC26H28BrF3NOP
Molecular Weight538.39 g/mol
Exact Mass537.10
IUPAC NameN-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC[C@H](C)[C@@H](CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C26H28BrF3NOP/c1-3-20(2)24(31-25(32)26(28,29)30)19-33(27,21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,3,19H2,1-2H3,(H,31,32)/t20-,24+/m0/s1
InChIKeyQLIHKEZXFKRKMB-GBXCKJPGSA-N
XLogP5.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-diphenylphosphanyl-3-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 132819492
[(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentyl]-triphenylphosphanium bromide
CID 176425127
Triphenyl-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phosphanium iodide
CID 74081310
(2R)-(2-trifluoroacetamidopropyl)triphenylphosphonium iodide
CID 86661754
2,2,2-trifluoro-N-[(2R)-1-[iodo(triphenyl)-lambda5-phosphanyl]propan-2-yl]acetamide
CID 141617680
2,2,2-trifluoro-N-[1-[iodo(triphenyl)-lambda5-phosphanyl]propan-2-yl]acetamide
CID 141627144
N-(4,4-difluorocyclohexyl)-2-oxo-3-(triphenyl-lambda5-phosphanylidene)propanamide
CID 172615411
1-(2,2-Dimethylpropanoylamino)ethyl-triphenylphosphanium
CID 46933855
3-[bromo(triphenyl)-lambda5-phosphanyl]-N-cyclohexylpropanamide
CID 134977833
N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]acetamide
CID 135022195
1-(2,2-Dimethylpropanoylamino)ethyl-triphenylphosphanium tetrafluoroborate
CID 164673134
(S)-N-(1-(Diphenylphosphanyl)-3-methylbutan-2-yl)pivalamide
CID 164676513

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide (CID 164677143) is N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide is CC[C@H](C)[C@@H](CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is QLIHKEZXFKRKMB-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H28BrF3NOP/c1-3-20(2)24(31-25(32)26(28,29)30)19-33(27,21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24H,3,19H2,1-2H3,(H,31,32)/t20-,24+/m0/s1.
What are the key properties of N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 538.39 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylpentan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 164677143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).