3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine

C12H14F2N2O2 — CID 59410283

IUPAC3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCCC(F)(F)C2)cc1
InChIInChI=1S/C12H14F2N2O2/c13-12(14)6-1-7-15(9-12)8-10-2-4-11(5-3-10)16(17)18/h2-5H,1,6-9H2
InChIKeyYAEDWLPRFHIUKQ-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.83
Rot. Bonds3

About 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine

3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine (PubChem CID 59410283) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
PubChem CID59410283
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCCC(F)(F)C2)cc1
InChIInChI=1S/C12H14F2N2O2/c13-12(14)6-1-7-15(9-12)8-10-2-4-11(5-3-10)16(17)18/h2-5H,1,6-9H2
InChIKeyYAEDWLPRFHIUKQ-UHFFFAOYSA-N
XLogP2.83
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.83
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'}

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Related Compounds

3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59410316
3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944
2-[(4-nitrophenyl)methyl]-2,8-diazaspiro[5.5]undecane
CID 102849321
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873581
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine?
The IUPAC name of 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine (CID 59410283) is 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine?
The canonical SMILES for 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine is O=[N+]([O-])c1ccc(CN2CCCC(F)(F)C2)cc1.
What is the InChIKey of 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine?
The InChIKey is YAEDWLPRFHIUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-12(14)6-1-7-15(9-12)8-10-2-4-11(5-3-10)16(17)18/h2-5H,1,6-9H2.
What are the key properties of 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine?
3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine has a molecular weight of 256.25 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(4-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 59410283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).