2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile

C18H16FN3O2 — CID 133333329

IUPAC2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCCN1c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FN3O2/c19-14-8-9-17(18(11-14)22(23)24)21-10-4-7-16(21)15(12-20)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15-16H,4,7,10H2
InChIKeyKHATUNBFUROQIO-UHFFFAOYSA-N
MW325.34 g/mol
LogP4.01
Rot. Bonds4

About 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile

2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile (PubChem CID 133333329) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile
PubChem CID133333329
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCCN1c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16FN3O2/c19-14-8-9-17(18(11-14)22(23)24)21-10-4-7-16(21)15(12-20)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15-16H,4,7,10H2
InChIKeyKHATUNBFUROQIO-UHFFFAOYSA-N
XLogP4.01
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
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'}

Analyze 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(4-methylsulfonyl-2-nitrophenyl)-2-[(1S)-1-phenylpropyl]pyrrolidine
CID 95764746
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
1-[1-(5-fluoro-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63256055
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215
6-[2-[cyano(phenyl)methyl]pyrrolidin-1-yl]pyridine-3-sulfonamide
CID 167971325
1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
1-[3-nitro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanone
CID 47417225
3-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94521484
1-[1-(4-methyl-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63255659
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile (CID 133333329) is 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCCN1c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
The InChIKey is KHATUNBFUROQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c19-14-8-9-17(18(11-14)22(23)24)21-10-4-7-16(21)15(12-20)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15-16H,4,7,10H2.
What are the key properties of 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile?
2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile has a molecular weight of 325.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-2-phenylacetonitrile is sourced from PubChem (CID 133333329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).