1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol

C16H12BrF4NO — CID 89330186

IUPAC1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol
SMILESC=CCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C16H12BrF4NO/c1-2-7-15(23,12-5-4-11(18)8-13(12)19)16(20,21)14-6-3-10(17)9-22-14/h2-6,8-9,23H,1,7H2
InChIKeyIGLMRNQRYRVTES-UHFFFAOYSA-N
MW390.17 g/mol
LogP4.68
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol

1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol (PubChem CID 89330186) has the molecular formula C16H12BrF4NO and a molecular weight of 390.17 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol
PubChem CID89330186
Molecular FormulaC16H12BrF4NO
Molecular Weight390.17 g/mol
Exact Mass389.00
IUPAC Name1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol
SMILESC=CCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C16H12BrF4NO/c1-2-7-15(23,12-5-4-11(18)8-13(12)19)16(20,21)14-6-3-10(17)9-22-14/h2-6,8-9,23H,1,7H2
InChIKeyIGLMRNQRYRVTES-UHFFFAOYSA-N
XLogP4.68
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol (CID 89330186) is 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol is C=CCC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol?
The InChIKey is IGLMRNQRYRVTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF4NO/c1-2-7-15(23,12-5-4-11(18)8-13(12)19)16(20,21)14-6-3-10(17)9-22-14/h2-6,8-9,23H,1,7H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol?
1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol has a molecular weight of 390.17 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropent-4-en-2-ol is sourced from PubChem (CID 89330186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).