2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol

C13H16FIN2O3 — CID 66101076

IUPAC2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(I)c(F)cc1N1CCCC(CCO)C1
InChIInChI=1S/C13H16FIN2O3/c14-10-6-12(13(17(19)20)7-11(10)15)16-4-1-2-9(8-16)3-5-18/h6-7,9,18H,1-5,8H2
InChIKeyBKYJYCGKKJOXTQ-UHFFFAOYSA-N
MW394.18 g/mol
LogP2.94
Rot. Bonds4

About 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol

2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol (PubChem CID 66101076) has the molecular formula C13H16FIN2O3 and a molecular weight of 394.18 g/mol. Its IUPAC name is 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
PubChem CID66101076
Molecular FormulaC13H16FIN2O3
Molecular Weight394.18 g/mol
Exact Mass394.02
IUPAC Name2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(I)c(F)cc1N1CCCC(CCO)C1
InChIInChI=1S/C13H16FIN2O3/c14-10-6-12(13(17(19)20)7-11(10)15)16-4-1-2-9(8-16)3-5-18/h6-7,9,18H,1-5,8H2
InChIKeyBKYJYCGKKJOXTQ-UHFFFAOYSA-N
XLogP2.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-fluoro-4-iodo-2-nitrophenyl)piperidin-3-amine
CID 66101647
1-(5-fluoro-4-iodo-2-nitrophenyl)pyrrolidin-3-ol
CID 66101666
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
2-[1-(2-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 63077968
1-(5-fluoro-4-iodo-2-nitrophenyl)azetidine-3-carboxylic acid
CID 66086940
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]ethanol
CID 62358308
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
2-[1-(4-methyl-3-nitrophenyl)piperidin-3-yl]ethanol
CID 62912136

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol?
The IUPAC name of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol (CID 66101076) is 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol is O=[N+]([O-])c1cc(I)c(F)cc1N1CCCC(CCO)C1.
What is the InChIKey of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol?
The InChIKey is BKYJYCGKKJOXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O3/c14-10-6-12(13(17(19)20)7-11(10)15)16-4-1-2-9(8-16)3-5-18/h6-7,9,18H,1-5,8H2.
What are the key properties of 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol?
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol has a molecular weight of 394.18 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoro-4-iodo-2-nitrophenyl)piperidin-3-yl]ethanol is sourced from PubChem (CID 66101076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).