3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol

C12H11F3O2 — CID 82007412

IUPAC3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1COCC(F)F
InChIInChI=1S/C12H11F3O2/c13-11-4-3-10(7-17-8-12(14)15)9(6-11)2-1-5-16/h3-4,6,12,16H,5,7-8H2
InChIKeyWWBHQUTYRHUURJ-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.95
Rot. Bonds4

About 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol

3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 82007412) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID82007412
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(F)ccc1COCC(F)F
InChIInChI=1S/C12H11F3O2/c13-11-4-3-10(7-17-8-12(14)15)9(6-11)2-1-5-16/h3-4,6,12,16H,5,7-8H2
InChIKeyWWBHQUTYRHUURJ-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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

3-[5-fluoro-2-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]prop-2-yn-1-ol
CID 104564489
3-[2-[(2,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 63269968
3-[2-(cyclobutyloxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 62141594
4-[2-(2,2-difluoroethoxymethyl)phenyl]but-3-yn-1-ol
CID 82006810
[2-(2,2-difluoroethoxymethyl)-4-fluorophenyl]methanamine
CID 82003824
3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 64745980
3-[5-fluoro-2-(3-methylbutoxymethyl)phenyl]prop-2-yn-1-amine
CID 54970107
4-[2-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 62383929
3-[2-[(2,5-difluorophenoxy)methyl]phenyl]prop-2-yn-1-ol
CID 63269923
4-[5-(2,2-difluoroethoxymethyl)-2-fluorophenyl]but-3-yn-1-ol
CID 82006210
3-[5-fluoro-2-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 54970141
4-[5-fluoro-2-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 62383041

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol (CID 82007412) is 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol is OCC#Cc1cc(F)ccc1COCC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is WWBHQUTYRHUURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c13-11-4-3-10(7-17-8-12(14)15)9(6-11)2-1-5-16/h3-4,6,12,16H,5,7-8H2.
What are the key properties of 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol?
3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 244.21 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 82007412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).