1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol

C4H5F2IN4O — CID 130176880

IUPAC1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(C(F)I)C(F)n1cnnn1
InChIInChI=1S/C4H5F2IN4O/c5-3(7)2(12)4(6)11-1-8-9-10-11/h1-4,12H
InChIKeyDBZHARBCHQYMGA-UHFFFAOYSA-N
MW290.01 g/mol
LogP0.23
Rot. Bonds3

About 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol

1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 130176880) has the molecular formula C4H5F2IN4O and a molecular weight of 290.01 g/mol. Its IUPAC name is 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol
PubChem CID130176880
Molecular FormulaC4H5F2IN4O
Molecular Weight290.01 g/mol
Exact Mass289.95
IUPAC Name1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(C(F)I)C(F)n1cnnn1
InChIInChI=1S/C4H5F2IN4O/c5-3(7)2(12)4(6)11-1-8-9-10-11/h1-4,12H
InChIKeyDBZHARBCHQYMGA-UHFFFAOYSA-N
XLogP0.23
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.01
LogP ≤ 50.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol (CID 130176880) is 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol is OC(C(F)I)C(F)n1cnnn1.
What is the InChIKey of 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is DBZHARBCHQYMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2IN4O/c5-3(7)2(12)4(6)11-1-8-9-10-11/h1-4,12H.
What are the key properties of 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol?
1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 290.01 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-1-iodo-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 130176880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).