1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine

C21H21FN2O2 — CID 178144161

IUPAC1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(CCN2CCCCC2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN2O2/c22-20-9-5-17(6-10-20)4-7-19-16-21(24(25)26)11-8-18(19)12-15-23-13-2-1-3-14-23/h5-6,8-11,16H,1-3,12-15H2
InChIKeyLWPVFWBLYQQVET-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.16
Rot. Bonds4

About 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine

1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine (PubChem CID 178144161) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine
PubChem CID178144161
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine
SMILESO=[N+]([O-])c1ccc(CCN2CCCCC2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN2O2/c22-20-9-5-17(6-10-20)4-7-19-16-21(24(25)26)11-8-18(19)12-15-23-13-2-1-3-14-23/h5-6,8-11,16H,1-3,12-15H2
InChIKeyLWPVFWBLYQQVET-UHFFFAOYSA-N
XLogP4.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
CID 174561266
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-fluoro-4-nitrobenzene;1-[3-(4-nitrophenoxy)propyl]pyrrolidine;3-pyrrolidin-1-ylpropan-1-ol
CID 159007183
4-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]benzaldehyde
CID 178144167
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
1-[(5-nitro-2-phenylphenyl)methyl]pyrrolidine
CID 101448759
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine?
The IUPAC name of 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine (CID 178144161) is 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine is O=[N+]([O-])c1ccc(CCN2CCCCC2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine?
The InChIKey is LWPVFWBLYQQVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-20-9-5-17(6-10-20)4-7-19-16-21(24(25)26)11-8-18(19)12-15-23-13-2-1-3-14-23/h5-6,8-11,16H,1-3,12-15H2.
What are the key properties of 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine?
1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine has a molecular weight of 352.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(4-fluorophenyl)ethynyl]-4-nitrophenyl]ethyl]piperidine is sourced from PubChem (CID 178144161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).