1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol

C7H6ClF3N2O2 — CID 155340363

IUPAC1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
SMILESNc1c(C(O)(O)C(F)(F)F)ccnc1Cl
InChIInChI=1S/C7H6ClF3N2O2/c8-5-4(12)3(1-2-13-5)6(14,15)7(9,10)11/h1-2,14-15H,12H2
InChIKeyPUKNSBRKWMCMBE-UHFFFAOYSA-N
MW242.58 g/mol
LogP1.02
Rot. Bonds1

About 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol

1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol (PubChem CID 155340363) has the molecular formula C7H6ClF3N2O2 and a molecular weight of 242.58 g/mol. Its IUPAC name is 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
PubChem CID155340363
Molecular FormulaC7H6ClF3N2O2
Molecular Weight242.58 g/mol
Exact Mass242.01
IUPAC Name1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol
SMILESNc1c(C(O)(O)C(F)(F)F)ccnc1Cl
InChIInChI=1S/C7H6ClF3N2O2/c8-5-4(12)3(1-2-13-5)6(14,15)7(9,10)11/h1-2,14-15H,12H2
InChIKeyPUKNSBRKWMCMBE-UHFFFAOYSA-N
XLogP1.02
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.58
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol (CID 155340363) is 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol is Nc1c(C(O)(O)C(F)(F)F)ccnc1Cl.
What is the InChIKey of 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is PUKNSBRKWMCMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N2O2/c8-5-4(12)3(1-2-13-5)6(14,15)7(9,10)11/h1-2,14-15H,12H2.
What are the key properties of 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol?
1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 242.58 g/mol, XLogP of 1.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-chloro-4-pyridinyl)-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 155340363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).