1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol

C11H13F5N2O3S — CID 126668044

IUPAC1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1N1CCC(O)CC1
InChIInChI=1S/C11H13F5N2O3S/c12-22(13,14,15,16)9-1-2-10(11(7-9)18(20)21)17-5-3-8(19)4-6-17/h1-2,7-8,19H,3-6H2
InChIKeyBZRQRUHAMPWDNF-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.21
Rot. Bonds3

About 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol

1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol (PubChem CID 126668044) has the molecular formula C11H13F5N2O3S and a molecular weight of 348.29 g/mol. Its IUPAC name is 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol
PubChem CID126668044
Molecular FormulaC11H13F5N2O3S
Molecular Weight348.29 g/mol
Exact Mass348.06
IUPAC Name1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol
SMILESO=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1N1CCC(O)CC1
InChIInChI=1S/C11H13F5N2O3S/c12-22(13,14,15,16)9-1-2-10(11(7-9)18(20)21)17-5-3-8(19)4-6-17/h1-2,7-8,19H,3-6H2
InChIKeyBZRQRUHAMPWDNF-UHFFFAOYSA-N
XLogP4.21
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
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

2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
CID 126667736
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
N-cyclopropyl-1-(4-fluoro-2-nitrophenyl)piperidin-4-amine
CID 133381166
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol (CID 126668044) is 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol is O=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1N1CCC(O)CC1.
What is the InChIKey of 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol?
The InChIKey is BZRQRUHAMPWDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5N2O3S/c12-22(13,14,15,16)9-1-2-10(11(7-9)18(20)21)17-5-3-8(19)4-6-17/h1-2,7-8,19H,3-6H2.
What are the key properties of 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol?
1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol has a molecular weight of 348.29 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 126668044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).