3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol

C14H19FN2O4 — CID 164897625

IUPAC3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
SMILESO=[N+]([O-])c1ccc(N2CCC(CCC(O)O)CC2)c(F)c1
InChIInChI=1S/C14H19FN2O4/c15-12-9-11(17(20)21)2-3-13(12)16-7-5-10(6-8-16)1-4-14(18)19/h2-3,9-10,14,18-19H,1,4-8H2
InChIKeyNIOOSRHXJXYUNK-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.04
Rot. Bonds5

About 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol

3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol (PubChem CID 164897625) has the molecular formula C14H19FN2O4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol.

Molecular Properties

Compound Name3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
PubChem CID164897625
Molecular FormulaC14H19FN2O4
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
SMILESO=[N+]([O-])c1ccc(N2CCC(CCC(O)O)CC2)c(F)c1
InChIInChI=1S/C14H19FN2O4/c15-12-9-11(17(20)21)2-3-13(12)16-7-5-10(6-8-16)1-4-14(18)19/h2-3,9-10,14,18-19H,1,4-8H2
InChIKeyNIOOSRHXJXYUNK-UHFFFAOYSA-N
XLogP2.04
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
4-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,4-thiazinane 1,1-dioxide
CID 133487540
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol
CID 176705651
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
CID 133341896
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol?
The IUPAC name of 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol (CID 164897625) is 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol.
What is the SMILES notation for 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol?
The canonical SMILES for 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol is O=[N+]([O-])c1ccc(N2CCC(CCC(O)O)CC2)c(F)c1.
What is the InChIKey of 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol?
The InChIKey is NIOOSRHXJXYUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4/c15-12-9-11(17(20)21)2-3-13(12)16-7-5-10(6-8-16)1-4-14(18)19/h2-3,9-10,14,18-19H,1,4-8H2.
What are the key properties of 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol?
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol has a molecular weight of 298.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol is sourced from PubChem (CID 164897625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).