(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol

C11H12ClFN2O3 — CID 107225312

IUPAC(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1N1CCC[C@H](O)C1
InChIInChI=1S/C11H12ClFN2O3/c12-8-4-11(15(17)18)10(5-9(8)13)14-3-1-2-7(16)6-14/h4-5,7,16H,1-3,6H2/t7-/m0/s1
InChIKeySPHIBTQMVHFBET-ZETCQYMHSA-N
MW274.68 g/mol
LogP2.35
Rot. Bonds2

About (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol

(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol (PubChem CID 107225312) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
PubChem CID107225312
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC Name(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1N1CCC[C@H](O)C1
InChIInChI=1S/C11H12ClFN2O3/c12-8-4-11(15(17)18)10(5-9(8)13)14-3-1-2-7(16)6-14/h4-5,7,16H,1-3,6H2/t7-/m0/s1
InChIKeySPHIBTQMVHFBET-ZETCQYMHSA-N
XLogP2.35
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.35
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

4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
1-(5-methyl-2-nitrophenyl)piperidin-3-ol
CID 79020369
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
CID 79610111
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidin-3-ol
CID 106750060
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperidin-3-ol
CID 18074908
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol?
The IUPAC name of (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol (CID 107225312) is (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol.
What is the SMILES notation for (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol?
The canonical SMILES for (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol is O=[N+]([O-])c1cc(Cl)c(F)cc1N1CCC[C@H](O)C1.
What is the InChIKey of (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol?
The InChIKey is SPHIBTQMVHFBET-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c12-8-4-11(15(17)18)10(5-9(8)13)14-3-1-2-7(16)6-14/h4-5,7,16H,1-3,6H2/t7-/m0/s1.
What are the key properties of (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol?
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol has a molecular weight of 274.68 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol is sourced from PubChem (CID 107225312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).