(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol

C15H13F4IN4O — CID 171759458

IUPAC(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol
SMILESO[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(I)(C1)C2
InChIInChI=1S/C15H13F4IN4O/c16-9-1-2-10(11(17)3-9)14(25,7-24-8-21-22-23-24)15(18,19)12-4-13(20,5-12)6-12/h1-3,8,25H,4-7H2/t12?,13?,14-/m1/s1
InChIKeyYMTARBDWPNCYRM-JXQTWKCFSA-N
MW468.19 g/mol
LogP2.83
Rot. Bonds5

About (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759458) has the molecular formula C15H13F4IN4O and a molecular weight of 468.19 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol
PubChem CID171759458
Molecular FormulaC15H13F4IN4O
Molecular Weight468.19 g/mol
Exact Mass468.01
IUPAC Name(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol
SMILESO[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(I)(C1)C2
InChIInChI=1S/C15H13F4IN4O/c16-9-1-2-10(11(17)3-9)14(25,7-24-8-21-22-23-24)15(18,19)12-4-13(20,5-12)6-12/h1-3,8,25H,4-7H2/t12?,13?,14-/m1/s1
InChIKeyYMTARBDWPNCYRM-JXQTWKCFSA-N
XLogP2.83
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol 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 (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol (CID 171759458) is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol is O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(I)(C1)C2.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is YMTARBDWPNCYRM-JXQTWKCFSA-N. The full InChI is InChI=1S/C15H13F4IN4O/c16-9-1-2-10(11(17)3-9)14(25,7-24-8-21-22-23-24)15(18,19)12-4-13(20,5-12)6-12/h1-3,8,25H,4-7H2/t12?,13?,14-/m1/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol?
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 468.19 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-(3-iodo-1-bicyclo[1.1.1]pentanyl)-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).