3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol

C16H15BrF3NO2 — CID 175531883

IUPAC3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCCCc1cc(C(F)(F)F)ccc1C(O)c1cccc(Br)n1
InChIInChI=1S/C16H15BrF3NO2/c17-14-5-1-4-13(21-14)15(23)12-7-6-11(16(18,19)20)9-10(12)3-2-8-22/h1,4-7,9,15,22-23H,2-3,8H2
InChIKeyXXMYLNGDTPSOBE-UHFFFAOYSA-N
MW390.20 g/mol
LogP3.87
Rot. Bonds5

About 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol

3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 175531883) has the molecular formula C16H15BrF3NO2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID175531883
Molecular FormulaC16H15BrF3NO2
Molecular Weight390.20 g/mol
Exact Mass389.02
IUPAC Name3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol
SMILESOCCCc1cc(C(F)(F)F)ccc1C(O)c1cccc(Br)n1
InChIInChI=1S/C16H15BrF3NO2/c17-14-5-1-4-13(21-14)15(23)12-7-6-11(16(18,19)20)9-10(12)3-2-8-22/h1,4-7,9,15,22-23H,2-3,8H2
InChIKeyXXMYLNGDTPSOBE-UHFFFAOYSA-N
XLogP3.87
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol (CID 175531883) is 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol is OCCCc1cc(C(F)(F)F)ccc1C(O)c1cccc(Br)n1.
What is the InChIKey of 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is XXMYLNGDTPSOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO2/c17-14-5-1-4-13(21-14)15(23)12-7-6-11(16(18,19)20)9-10(12)3-2-8-22/h1,4-7,9,15,22-23H,2-3,8H2.
What are the key properties of 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol?
3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 390.20 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-bromo-2-pyridinyl)-hydroxymethyl]-5-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 175531883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).