4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol

C12H11F3O2 — CID 65203248

IUPAC4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCC(F)F)cc1F
InChIInChI=1S/C12H11F3O2/c13-11-7-10(17-8-12(14)15)5-4-9(11)3-1-2-6-16/h4-5,7,12,16H,2,6,8H2
InChIKeyITNBGEVLRFUMBA-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.20
Rot. Bonds4

About 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol

4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol (PubChem CID 65203248) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol
PubChem CID65203248
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCC(F)F)cc1F
InChIInChI=1S/C12H11F3O2/c13-11-7-10(17-8-12(14)15)5-4-9(11)3-1-2-6-16/h4-5,7,12,16H,2,6,8H2
InChIKeyITNBGEVLRFUMBA-UHFFFAOYSA-N
XLogP2.20
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203197
4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 106930254
3-[2-fluoro-4-(2-fluoroethoxy)phenyl]prop-2-yn-1-ol
CID 80695113
4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
CID 82006210
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
4-[2-methyl-4-(2-methylbutoxy)phenyl]but-3-yn-1-ol
CID 83135257
N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
3-[4-[(2,3-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202921
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917
3-[4-(ethoxymethoxy)-2-fluorophenyl]prop-2-yn-1-ol
CID 65369091
4-[4-(2-ethylhexoxy)-2-methylphenyl]but-3-yn-1-ol
CID 83137393

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol (CID 65203248) is 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol is OCCC#Cc1ccc(OCC(F)F)cc1F.
What is the InChIKey of 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol?
The InChIKey is ITNBGEVLRFUMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-11-7-10(17-8-12(14)15)5-4-9(11)3-1-2-6-16/h4-5,7,12,16H,2,6,8H2.
What are the key properties of 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol?
4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol has a molecular weight of 244.21 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 65203248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).