ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine

C17H26FN3O2 — CID 170748946

IUPACethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
SMILESCC.CC1CN(C2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C1
InChIInChI=1S/C15H20FN3O2.C2H6/c1-11-9-18(10-11)12-4-6-17(7-5-12)15-3-2-13(19(20)21)8-14(15)16;1-2/h2-3,8,11-12H,4-7,9-10H2,1H3;1-2H3
InChIKeyRJFBNJDJUWMNFK-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.68
Rot. Bonds3

About ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine

ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine (PubChem CID 170748946) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine.

Molecular Properties

Compound Nameethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
PubChem CID170748946
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Nameethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
SMILESCC.CC1CN(C2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C1
InChIInChI=1S/C15H20FN3O2.C2H6/c1-11-9-18(10-11)12-4-6-17(7-5-12)15-3-2-13(19(20)21)8-14(15)16;1-2/h2-3,8,11-12H,4-7,9-10H2,1H3;1-2H3
InChIKeyRJFBNJDJUWMNFK-UHFFFAOYSA-N
XLogP3.68
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.68
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

4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine?
The IUPAC name of ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine (CID 170748946) is ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine.
What is the SMILES notation for ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine?
The canonical SMILES for ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine is CC.CC1CN(C2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)C1.
What is the InChIKey of ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine?
The InChIKey is RJFBNJDJUWMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2.C2H6/c1-11-9-18(10-11)12-4-6-17(7-5-12)15-3-2-13(19(20)21)8-14(15)16;1-2/h2-3,8,11-12H,4-7,9-10H2,1H3;1-2H3.
What are the key properties of ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine?
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine has a molecular weight of 323.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine is sourced from PubChem (CID 170748946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).