2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one

C14H14F4N2O4 — CID 132581606

IUPAC2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(N1CCCC1)C(F)(F)C(F)(F)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14F4N2O4/c15-13(16,14(17,18)12(22)19-7-1-2-8-19)11(21)9-3-5-10(6-4-9)20(23)24/h3-6,11,21H,1-2,7-8H2
InChIKeyCRPOXBYRWVLTFL-UHFFFAOYSA-N
MW350.27 g/mol
LogP2.52
Rot. Bonds5

About 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one

2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 132581606) has the molecular formula C14H14F4N2O4 and a molecular weight of 350.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID132581606
Molecular FormulaC14H14F4N2O4
Molecular Weight350.27 g/mol
Exact Mass350.09
IUPAC Name2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(N1CCCC1)C(F)(F)C(F)(F)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14F4N2O4/c15-13(16,14(17,18)12(22)19-7-1-2-8-19)11(21)9-3-5-10(6-4-9)20(23)24/h3-6,11,21H,1-2,7-8H2
InChIKeyCRPOXBYRWVLTFL-UHFFFAOYSA-N
XLogP2.52
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-2-(4-nitrophenyl)ethyl]cyclohexanecarboxamide
CID 5046881
Cambridge id 6182168
CID 2889729
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(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243
(4E)-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5939127
5-(4-Fluorophenyl)-3-hydroxy-1-(3-hydroxypropyl)-4-(4-nitrobenzoyl)-2,5-dihydro-1H-pyrrol-2-one
CID 46497739
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2,2-difluoroacetamide
CID 23275486
2,2-Difluoro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide
CID 24998158
2-[2-(hydroxymethyl)-4-nitrophenyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90071817
(3S,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 12060614
(3S,5R)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 12060615
(3R,5R)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 12060616

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one (CID 132581606) is 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one is O=C(N1CCCC1)C(F)(F)C(F)(F)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is CRPOXBYRWVLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4N2O4/c15-13(16,14(17,18)12(22)19-7-1-2-8-19)11(21)9-3-5-10(6-4-9)20(23)24/h3-6,11,21H,1-2,7-8H2.
What are the key properties of 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one?
2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 350.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 132581606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).