4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid

C12H15F3N2O2S — CID 164877980

IUPAC4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid
SMILESO=S(O)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)8-1-6-11(16-7-8)17-9-2-4-10(5-3-9)20(18)19/h1,6-7,9-10H,2-5H2,(H,16,17)(H,18,19)
InChIKeyJAECCZWXOBFPCU-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.05
Rot. Bonds3

About 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid

4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid (PubChem CID 164877980) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid
PubChem CID164877980
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid
SMILESO=S(O)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)8-1-6-11(16-7-8)17-9-2-4-10(5-3-9)20(18)19/h1,6-7,9-10H,2-5H2,(H,16,17)(H,18,19)
InChIKeyJAECCZWXOBFPCU-UHFFFAOYSA-N
XLogP3.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid (CID 164877980) is 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid is O=S(O)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid?
The InChIKey is JAECCZWXOBFPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-12(14,15)8-1-6-11(16-7-8)17-9-2-4-10(5-3-9)20(18)19/h1,6-7,9-10H,2-5H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid?
4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid has a molecular weight of 308.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid is sourced from PubChem (CID 164877980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).