1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol

C6H6BrF2NOS — CID 107140549

IUPAC1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol
SMILESCC(O)(c1nccs1)C(F)(F)Br
InChIInChI=1S/C6H6BrF2NOS/c1-5(11,6(7,8)9)4-10-2-3-12-4/h2-3,11H,1H3
InChIKeyOWSQOVQAMDPWPK-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.34
Rot. Bonds2

About 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol

1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol (PubChem CID 107140549) has the molecular formula C6H6BrF2NOS and a molecular weight of 258.09 g/mol. Its IUPAC name is 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol
PubChem CID107140549
Molecular FormulaC6H6BrF2NOS
Molecular Weight258.09 g/mol
Exact Mass256.93
IUPAC Name1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol
SMILESCC(O)(c1nccs1)C(F)(F)Br
InChIInChI=1S/C6H6BrF2NOS/c1-5(11,6(7,8)9)4-10-2-3-12-4/h2-3,11H,1H3
InChIKeyOWSQOVQAMDPWPK-UHFFFAOYSA-N
XLogP2.34
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol?
The IUPAC name of 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol (CID 107140549) is 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol.
What is the SMILES notation for 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol?
The canonical SMILES for 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol is CC(O)(c1nccs1)C(F)(F)Br.
What is the InChIKey of 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol?
The InChIKey is OWSQOVQAMDPWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF2NOS/c1-5(11,6(7,8)9)4-10-2-3-12-4/h2-3,11H,1H3.
What are the key properties of 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol?
1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol has a molecular weight of 258.09 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1,1-difluoro-2-(1,3-thiazol-2-yl)propan-2-ol is sourced from PubChem (CID 107140549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).