pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide

C5H3Cl5F3NOP- — CID 136654291

IUPACpentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide
SMILESCC(=C=[N-])C(=O)C(F)(F)F.ClP(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C5H3F3NO.Cl5P/c1-3(2-9)4(10)5(6,7)8;1-6(2,3,4)5/h1H3;/q-1;
InChIKeyNDTGWNBKIWIFLO-UHFFFAOYSA-N
MW358.32 g/mol
LogP5.61
Rot. Bonds1

About pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide

pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide (PubChem CID 136654291) has the molecular formula C5H3Cl5F3NOP- and a molecular weight of 358.32 g/mol. Its IUPAC name is pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide.

Molecular Properties

Compound Namepentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide
PubChem CID136654291
Molecular FormulaC5H3Cl5F3NOP-
Molecular Weight358.32 g/mol
Exact Mass355.84
IUPAC Namepentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide
SMILESCC(=C=[N-])C(=O)C(F)(F)F.ClP(Cl)(Cl)(Cl)Cl
InChIInChI=1S/C5H3F3NO.Cl5P/c1-3(2-9)4(10)5(6,7)8;1-6(2,3,4)5/h1H3;/q-1;
InChIKeyNDTGWNBKIWIFLO-UHFFFAOYSA-N
XLogP5.61
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.32
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-methylpent-3-en-2-one
CID 134899533
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CID 15366138
1,1,1-trifluoro-3-hydroxy-4-methylpent-3-en-2-one
CID 163474865
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
3-chloro-5,5,5-trifluoro-4-hydroxypent-3-en-2-one
CID 7147675
3,3,3-trifluoro-2-oxopropanoyl fluoride
CID 2782444
acetic acid;chloro(trifluoro)methane
CID 88651424
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(methyliminomethyl)pent-3-en-2-one
CID 136702973
4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
CID 130727216

Frequently Asked Questions

What is the IUPAC name of pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide?
The IUPAC name of pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide (CID 136654291) is pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide.
What is the SMILES notation for pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide?
The canonical SMILES for pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide is CC(=C=[N-])C(=O)C(F)(F)F.ClP(Cl)(Cl)(Cl)Cl.
What is the InChIKey of pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide?
The InChIKey is NDTGWNBKIWIFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3NO.Cl5P/c1-3(2-9)4(10)5(6,7)8;1-6(2,3,4)5/h1H3;/q-1;.
What are the key properties of pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide?
pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide has a molecular weight of 358.32 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentachloro-λ5-phosphane;(4,4,4-trifluoro-2-methyl-3-oxobut-1-enylidene)azanide is sourced from PubChem (CID 136654291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).