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

C19H18FN3O2 — CID 69324215

IUPAC2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C19H18FN3O2/c20-18-12-16(23(24)25)6-7-19(18)22-10-8-15(9-11-22)17(13-21)14-4-2-1-3-5-14/h1-7,12,15,17H,8-11H2
InChIKeyVXBYCEPLEPMZCB-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.26
Rot. Bonds4

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

2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 69324215) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
PubChem CID69324215
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C19H18FN3O2/c20-18-12-16(23(24)25)6-7-19(18)22-10-8-15(9-11-22)17(13-21)14-4-2-1-3-5-14/h1-7,12,15,17H,8-11H2
InChIKeyVXBYCEPLEPMZCB-UHFFFAOYSA-N
XLogP4.26
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-5-nitrobenzonitrile
CID 24651458
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
CID 63344065
2-cyclopentyl-2-(3-nitrophenyl)acetonitrile
CID 103193927
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261554
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
N-ethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 25152076
N,N-diethyl-2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 58157308
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile (CID 69324215) is 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile?
The InChIKey is VXBYCEPLEPMZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c20-18-12-16(23(24)25)6-7-19(18)22-10-8-15(9-11-22)17(13-21)14-4-2-1-3-5-14/h1-7,12,15,17H,8-11H2.
What are the key properties of 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile?
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 339.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 69324215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).