1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol

C9H11BrF2O2S — CID 103147791

IUPAC1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)F)c1cscc1Br
InChIInChI=1S/C9H11BrF2O2S/c10-7-5-15-4-6(7)8(13)1-2-14-3-9(11)12/h4-5,8-9,13H,1-3H2
InChIKeyHFXANURVQMHOPL-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.22
Rot. Bonds6

About 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol

1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol (PubChem CID 103147791) has the molecular formula C9H11BrF2O2S and a molecular weight of 301.15 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol
PubChem CID103147791
Molecular FormulaC9H11BrF2O2S
Molecular Weight301.15 g/mol
Exact Mass299.96
IUPAC Name1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol
SMILESOC(CCOCC(F)F)c1cscc1Br
InChIInChI=1S/C9H11BrF2O2S/c10-7-5-15-4-6(7)8(13)1-2-14-3-9(11)12/h4-5,8-9,13H,1-3H2
InChIKeyHFXANURVQMHOPL-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-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 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
The IUPAC name of 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol (CID 103147791) is 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol is OC(CCOCC(F)F)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
The InChIKey is HFXANURVQMHOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2O2S/c10-7-5-15-4-6(7)8(13)1-2-14-3-9(11)12/h4-5,8-9,13H,1-3H2.
What are the key properties of 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol?
1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol has a molecular weight of 301.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-3-(2,2-difluoroethoxy)propan-1-ol is sourced from PubChem (CID 103147791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).