2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol

C18H23F3N4O5 — CID 133376399

IUPAC2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(C2CCCCC2O)CC1
InChIInChI=1S/C18H23F3N4O5/c19-18(20,21)11-9-14(24(27)28)17(15(10-11)25(29)30)22-12-5-7-23(8-6-12)13-3-1-2-4-16(13)26/h9-10,12-13,16,22,26H,1-8H2
InChIKeyKFIAGZTZVIFCEB-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.70
Rot. Bonds5

About 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol

2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol (PubChem CID 133376399) has the molecular formula C18H23F3N4O5 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
PubChem CID133376399
Molecular FormulaC18H23F3N4O5
Molecular Weight432.40 g/mol
Exact Mass432.16
IUPAC Name2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(C2CCCCC2O)CC1
InChIInChI=1S/C18H23F3N4O5/c19-18(20,21)11-9-14(24(27)28)17(15(10-11)25(29)30)22-12-5-7-23(8-6-12)13-3-1-2-4-16(13)26/h9-10,12-13,16,22,26H,1-8H2
InChIKeyKFIAGZTZVIFCEB-UHFFFAOYSA-N
XLogP3.70
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol (CID 133376399) is 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1CCN(C2CCCCC2O)CC1.
What is the InChIKey of 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol?
The InChIKey is KFIAGZTZVIFCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O5/c19-18(20,21)11-9-14(24(27)28)17(15(10-11)25(29)30)22-12-5-7-23(8-6-12)13-3-1-2-4-16(13)26/h9-10,12-13,16,22,26H,1-8H2.
What are the key properties of 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol?
2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol has a molecular weight of 432.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-dinitro-4-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 133376399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).