[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol

C12H13F3N2O3 — CID 176705651

IUPAC[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC(CO)C(F)(F)C2)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c13-10-5-9(17(19)20)1-2-11(10)16-4-3-8(6-18)12(14,15)7-16/h1-2,5,8,18H,3-4,6-7H2
InChIKeyBSOYYFDEGVKURZ-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.19
Rot. Bonds3

About [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol

[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol (PubChem CID 176705651) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol
PubChem CID176705651
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2CCC(CO)C(F)(F)C2)c(F)c1
InChIInChI=1S/C12H13F3N2O3/c13-10-5-9(17(19)20)1-2-11(10)16-4-3-8(6-18)12(14,15)7-16/h1-2,5,8,18H,3-4,6-7H2
InChIKeyBSOYYFDEGVKURZ-UHFFFAOYSA-N
XLogP2.19
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

[1-(5-chloro-2-fluorophenyl)-3,3-difluoropiperidin-4-yl]methanol
CID 176563657
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
CID 133479546
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
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

Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol (CID 176705651) is [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol is O=[N+]([O-])c1ccc(N2CCC(CO)C(F)(F)C2)c(F)c1.
What is the InChIKey of [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol?
The InChIKey is BSOYYFDEGVKURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c13-10-5-9(17(19)20)1-2-11(10)16-4-3-8(6-18)12(14,15)7-16/h1-2,5,8,18H,3-4,6-7H2.
What are the key properties of [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol?
[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol has a molecular weight of 290.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 176705651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).