1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine

C19H21FN2O3 — CID 86972286

IUPAC1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine
SMILESO=[N+]([O-])c1cccc(F)c1CN1CCCC(COc2ccccc2)C1
InChIInChI=1S/C19H21FN2O3/c20-18-9-4-10-19(22(23)24)17(18)13-21-11-5-6-15(12-21)14-25-16-7-2-1-3-8-16/h1-4,7-10,15H,5-6,11-14H2
InChIKeyOAPJLGMOBABXHQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.02
Rot. Bonds6

About 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine

1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine (PubChem CID 86972286) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine.

Molecular Properties

Compound Name1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine
PubChem CID86972286
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine
SMILESO=[N+]([O-])c1cccc(F)c1CN1CCCC(COc2ccccc2)C1
InChIInChI=1S/C19H21FN2O3/c20-18-9-4-10-19(22(23)24)17(18)13-21-11-5-6-15(12-21)14-25-16-7-2-1-3-8-16/h1-4,7-10,15H,5-6,11-14H2
InChIKeyOAPJLGMOBABXHQ-UHFFFAOYSA-N
XLogP4.02
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.02
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'}

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Related Compounds

1-[(5-nitrothiophen-3-yl)methyl]-3-(phenoxymethyl)piperidine
CID 86972342
(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine
CID 95981229
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 129380640
1-[1-[(2-fluoro-6-nitrophenyl)methyl]piperidin-4-yl]ethanol
CID 111114038
1-(2-fluorophenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 86972427
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
(3S)-3-(phenoxymethyl)-1-[(1-phenylcyclobutyl)methyl]piperidine
CID 129386848
N-(3,4-difluorophenyl)-2-[3-(phenoxymethyl)piperidin-1-yl]acetamide
CID 86972309
2-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
CID 165429453
(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
CID 58998520

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine?
The IUPAC name of 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine (CID 86972286) is 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine.
What is the SMILES notation for 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine?
The canonical SMILES for 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine is O=[N+]([O-])c1cccc(F)c1CN1CCCC(COc2ccccc2)C1.
What is the InChIKey of 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine?
The InChIKey is OAPJLGMOBABXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c20-18-9-4-10-19(22(23)24)17(18)13-21-11-5-6-15(12-21)14-25-16-7-2-1-3-8-16/h1-4,7-10,15H,5-6,11-14H2.
What are the key properties of 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine?
1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine has a molecular weight of 344.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine is sourced from PubChem (CID 86972286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).