2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile

C12H11F3N4O3 — CID 75434089

IUPAC2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(O)(C(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N4O3/c13-12(14,15)11(20)2-5-18(6-3-11)10-9(19(21)22)8(7-16)1-4-17-10/h1,4,20H,2-3,5-6H2
InChIKeyGGGKUGASNWKPAC-UHFFFAOYSA-N
MW316.24 g/mol
LogP1.76
Rot. Bonds2

About 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile

2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 75434089) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile
PubChem CID75434089
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCC(O)(C(F)(F)F)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11F3N4O3/c13-12(14,15)11(20)2-5-18(6-3-11)10-9(19(21)22)8(7-16)1-4-17-10/h1,4,20H,2-3,5-6H2
InChIKeyGGGKUGASNWKPAC-UHFFFAOYSA-N
XLogP1.76
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile (CID 75434089) is 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(N2CCC(O)(C(F)(F)F)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is GGGKUGASNWKPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c13-12(14,15)11(20)2-5-18(6-3-11)10-9(19(21)22)8(7-16)1-4-17-10/h1,4,20H,2-3,5-6H2.
What are the key properties of 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile?
2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 316.24 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 75434089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).