4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol

C12H14F3N3O3 — CID 18509819

IUPAC4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cnc1NC1CCC(O)CC1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)7-5-10(18(20)21)11(16-6-7)17-8-1-3-9(19)4-2-8/h5-6,8-9,19H,1-4H2,(H,16,17)
InChIKeyMIFNLOGBGDMJEJ-UHFFFAOYSA-N
MW305.26 g/mol
LogP2.72
Rot. Bonds3

About 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol

4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol (PubChem CID 18509819) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol
PubChem CID18509819
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cnc1NC1CCC(O)CC1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)7-5-10(18(20)21)11(16-6-7)17-8-1-3-9(19)4-2-8/h5-6,8-9,19H,1-4H2,(H,16,17)
InChIKeyMIFNLOGBGDMJEJ-UHFFFAOYSA-N
XLogP2.72
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol (CID 18509819) is 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol is O=[N+]([O-])c1cc(C(F)(F)F)cnc1NC1CCC(O)CC1.
What is the InChIKey of 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
The InChIKey is MIFNLOGBGDMJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)7-5-10(18(20)21)11(16-6-7)17-8-1-3-9(19)4-2-8/h5-6,8-9,19H,1-4H2,(H,16,17).
What are the key properties of 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol?
4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol has a molecular weight of 305.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-nitro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 18509819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).