3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol

C12H10F4O3 — CID 114675273

IUPAC3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(OCCOC(F)(F)F)c1
InChIInChI=1S/C12H10F4O3/c13-10-4-3-9(2-1-5-17)8-11(10)18-6-7-19-12(14,15)16/h3-4,8,17H,5-7H2
InChIKeyVJFQESICNAZRSS-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.08
Rot. Bonds4

About 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol

3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 114675273) has the molecular formula C12H10F4O3 and a molecular weight of 278.20 g/mol. Its IUPAC name is 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID114675273
Molecular FormulaC12H10F4O3
Molecular Weight278.20 g/mol
Exact Mass278.06
IUPAC Name3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(F)c(OCCOC(F)(F)F)c1
InChIInChI=1S/C12H10F4O3/c13-10-4-3-9(2-1-5-17)8-11(10)18-6-7-19-12(14,15)16/h3-4,8,17H,5-7H2
InChIKeyVJFQESICNAZRSS-UHFFFAOYSA-N
XLogP2.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
CID 114675198
3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
CID 114675177
3-[4-fluoro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-ol
CID 114675221
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
CID 114675253
3-[4-fluoro-3-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 114675226
3-[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675290
3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
CID 60799677
3-[3-(2-cyclopropylethoxy)-4-fluorophenyl]prop-2-yn-1-amine
CID 114675659
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 81326442
3-[4-fluoro-3-[(6-methoxy-2-pyridinyl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675166
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol (CID 114675273) is 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(F)c(OCCOC(F)(F)F)c1.
What is the InChIKey of 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is VJFQESICNAZRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O3/c13-10-4-3-9(2-1-5-17)8-11(10)18-6-7-19-12(14,15)16/h3-4,8,17H,5-7H2.
What are the key properties of 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol?
3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 278.20 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 114675273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).