3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol

C12H12F2O3 — CID 104706494

IUPAC3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(OCC(F)F)c(C#CCO)c1
InChIInChI=1S/C12H12F2O3/c1-16-10-4-5-11(17-8-12(13)14)9(7-10)3-2-6-15/h4-5,7,12,15H,6,8H2,1H3
InChIKeyXXGUPOYXNKVMPE-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.68
Rot. Bonds4

About 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol

3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 104706494) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
PubChem CID104706494
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(OCC(F)F)c(C#CCO)c1
InChIInChI=1S/C12H12F2O3/c1-16-10-4-5-11(17-8-12(13)14)9(7-10)3-2-6-15/h4-5,7,12,15H,6,8H2,1H3
InChIKeyXXGUPOYXNKVMPE-UHFFFAOYSA-N
XLogP1.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706465
3-[2-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]prop-2-yn-1-ol
CID 104706556
[2-(2,2-difluoroethoxy)-4-methoxyphenyl]methanol
CID 61269046
3-[5-methoxy-2-(2-pyridin-2-ylethoxy)phenyl]prop-2-yn-1-ol
CID 104706560
3-[5-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 104706417
3-[4-methoxy-2-(propan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 65323426
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
2-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922402
2-[2-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]acetic acid
CID 169485688
1-[2-(2,2-difluoroethoxy)-4-methoxyphenyl]ethanol
CID 82001163
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol (CID 104706494) is 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(OCC(F)F)c(C#CCO)c1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is XXGUPOYXNKVMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-16-10-4-5-11(17-8-12(13)14)9(7-10)3-2-6-15/h4-5,7,12,15H,6,8H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol?
3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 242.22 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 104706494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).