4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol

C13H13F3O3 — CID 106705542

IUPAC4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCOCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)9-18-10-19-12-6-4-11(5-7-12)3-1-2-8-17/h4-7,17H,2,8-10H2
InChIKeyOKLSLMABHMNHPO-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.34
Rot. Bonds5

About 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol

4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol (PubChem CID 106705542) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
PubChem CID106705542
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCOCC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3/c14-13(15,16)9-18-10-19-12-6-4-11(5-7-12)3-1-2-8-17/h4-7,17H,2,8-10H2
InChIKeyOKLSLMABHMNHPO-UHFFFAOYSA-N
XLogP2.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 69705
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CID 79406
3-(4-Methoxyphenyl)-2-propen-1-ol
CID 5314180
2,2,2-Trifluoro-1-(4-methoxyphenyl)ethan-1-ol
CID 244560
4-(Trifluoromethoxy)benzenemethanol
CID 137184
1-(Difluoromethyl)-4-methoxybenzene
CID 640454
alpha,alpha-Difluoro-p-methylanisole
CID 74104
4-(Difluoromethoxy)benzyl alcohol
CID 2736996
(4-(2,2,2-Trifluoroethoxy)phenyl)methanol
CID 24975876
1-(2,2-Difluoroethenyl)-4-methoxybenzene
CID 11073841
2,2-Difluoro-1-(4-methoxyphenyl)ethan-1-ol
CID 15783623
(10E)-10-[(4-methoxyphenyl)methylidene]cyclodeca-2,8-diyn-1-ol
CID 22462956

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol (CID 106705542) is 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1ccc(OCOCC(F)(F)F)cc1.
What is the InChIKey of 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol?
The InChIKey is OKLSLMABHMNHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c14-13(15,16)9-18-10-19-12-6-4-11(5-7-12)3-1-2-8-17/h4-7,17H,2,8-10H2.
What are the key properties of 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol?
4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol has a molecular weight of 274.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 106705542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).