(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one

C18H15F9INO2 — CID 102344859

IUPAC(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one
SMILESC[C@@]1(CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(=O)N(OCc2ccccc2)C/C1=C\I
InChIInChI=1S/C18H15F9INO2/c1-14(10-15(19,17(22,23)24)16(20,21)18(25,26)27)12(7-28)8-29(13(14)30)31-9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/b12-7+/t14-,15?/m0/s1
InChIKeyLVXBYXATNDNORA-XCOWQIESSA-N
MW575.21 g/mol
LogP6.14
Rot. Bonds6

About (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one

(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one (PubChem CID 102344859) has the molecular formula C18H15F9INO2 and a molecular weight of 575.21 g/mol. Its IUPAC name is (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one
PubChem CID102344859
Molecular FormulaC18H15F9INO2
Molecular Weight575.21 g/mol
Exact Mass575.00
IUPAC Name(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one
SMILESC[C@@]1(CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(=O)N(OCc2ccccc2)C/C1=C\I
InChIInChI=1S/C18H15F9INO2/c1-14(10-15(19,17(22,23)24)16(20,21)18(25,26)27)12(7-28)8-29(13(14)30)31-9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/b12-7+/t14-,15?/m0/s1
InChIKeyLVXBYXATNDNORA-XCOWQIESSA-N
XLogP6.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.21
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4Z)-4-(iodomethylidene)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71505643
(3R,4S)-4-(1-iodoethyl)-3-methyl-1-phenylmethoxy-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]pyrrolidin-2-one
CID 71506536
(3S,4R)-3-(iodomethyl)-3-methyl-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-1-phenylmethoxypyrrolidin-2-one
CID 71503968
N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)acetamide
CID 102049531
tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate
CID 174546588
2,2-dimethyl-4-phenylmethoxy-1-oxa-4-azaspiro[4.6]undeca-6,8,10-trien-3-one
CID 154722316
ethyl 3-[(3S,4R)-4-(iodomethyl)-3-methyl-2-oxo-1-phenylmethoxypyrrolidin-3-yl]propanoate
CID 71506539
tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
methoxymethane;2,2,6,6-tetramethyl-1-phenylmethoxypiperidine
CID 142146292
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
(1R,5S)-1'-phenylmethoxyspiro[6-oxabicyclo[3.1.0]hexane-3,3'-piperidine]-2'-one
CID 71535762
3-hydrazinyl-4-methyl-1-phenylmethoxypyrrolidin-2-one
CID 23052513

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one?
The IUPAC name of (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one (CID 102344859) is (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one.
What is the SMILES notation for (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one?
The canonical SMILES for (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one is C[C@@]1(CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(=O)N(OCc2ccccc2)C/C1=C\I.
What is the InChIKey of (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one?
The InChIKey is LVXBYXATNDNORA-XCOWQIESSA-N. The full InChI is InChI=1S/C18H15F9INO2/c1-14(10-15(19,17(22,23)24)16(20,21)18(25,26)27)12(7-28)8-29(13(14)30)31-9-11-5-3-2-4-6-11/h2-7H,8-10H2,1H3/b12-7+/t14-,15?/m0/s1.
What are the key properties of (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one?
(3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one has a molecular weight of 575.21 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z)-3-[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl]-4-(iodomethylidene)-3-methyl-1-phenylmethoxypyrrolidin-2-one is sourced from PubChem (CID 102344859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).