5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile

C13H12F3N3O3 — CID 75523733

IUPAC5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)12(20)3-5-18(6-4-12)10-1-2-11(19(21)22)9(7-10)8-17/h1-2,7,20H,3-6H2
InChIKeyKOOMHZJBLDBOKX-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.36
Rot. Bonds2

About 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile

5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 75523733) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID75523733
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12F3N3O3/c14-13(15,16)12(20)3-5-18(6-4-12)10-1-2-11(19(21)22)9(7-10)8-17/h1-2,7,20H,3-6H2
InChIKeyKOOMHZJBLDBOKX-UHFFFAOYSA-N
XLogP2.36
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
3-amino-1-(3-cyano-4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 107325343
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile
CID 75434089
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
1-(6-nitro-3-pyridinyl)-4-(trifluoromethyl)piperidin-4-ol
CID 142494258
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115501168
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile (CID 75523733) is 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile is N#Cc1cc(N2CCC(O)(C(F)(F)F)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is KOOMHZJBLDBOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c14-13(15,16)12(20)3-5-18(6-4-12)10-1-2-11(19(21)22)9(7-10)8-17/h1-2,7,20H,3-6H2.
What are the key properties of 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile?
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 315.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 75523733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).