(5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol

C14H8Cl2F3NO3 — CID 139981442

IUPAC(5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOC(c1c(C(F)(F)F)ccnc1Cl)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C14H8Cl2F3NO3/c15-7-1-2-8-12(23-5-22-8)10(7)11(21)9-6(14(17,18)19)3-4-20-13(9)16/h1-4,11,21H,5H2
InChIKeyIWAFIVXIONLGKY-UHFFFAOYSA-N
MW366.12 g/mol
LogP4.22
Rot. Bonds2

About (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol

(5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 139981442) has the molecular formula C14H8Cl2F3NO3 and a molecular weight of 366.12 g/mol. Its IUPAC name is (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID139981442
Molecular FormulaC14H8Cl2F3NO3
Molecular Weight366.12 g/mol
Exact Mass364.98
IUPAC Name(5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOC(c1c(C(F)(F)F)ccnc1Cl)c1c(Cl)ccc2c1OCO2
InChIInChI=1S/C14H8Cl2F3NO3/c15-7-1-2-8-12(23-5-22-8)10(7)11(21)9-6(14(17,18)19)3-4-20-13(9)16/h1-4,11,21H,5H2
InChIKeyIWAFIVXIONLGKY-UHFFFAOYSA-N
XLogP4.22
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.12
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol (CID 139981442) is (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol is OC(c1c(C(F)(F)F)ccnc1Cl)c1c(Cl)ccc2c1OCO2.
What is the InChIKey of (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is IWAFIVXIONLGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3NO3/c15-7-1-2-8-12(23-5-22-8)10(7)11(21)9-6(14(17,18)19)3-4-20-13(9)16/h1-4,11,21H,5H2.
What are the key properties of (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol?
(5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 366.12 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-benzodioxol-4-yl)-[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 139981442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).