3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol

C13H13F3O2 — CID 113327190

IUPAC3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)7-3-9-18-12-6-1-4-11(10-12)5-2-8-17/h1,4,6,10,17H,3,7-9H2
InChIKeyFLPMXZBREVSMMZ-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.75
Rot. Bonds4

About 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol

3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol (PubChem CID 113327190) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
PubChem CID113327190
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H13F3O2/c14-13(15,16)7-3-9-18-12-6-1-4-11(10-12)5-2-8-17/h1,4,6,10,17H,3,7-9H2
InChIKeyFLPMXZBREVSMMZ-UHFFFAOYSA-N
XLogP2.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 54974967
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088
3-[3-fluoro-5-(2-phenoxyethoxy)phenyl]prop-2-yn-1-ol
CID 81314113
4-[3-(4,4,4-trifluorobutoxymethyl)phenyl]but-3-yn-1-ol
CID 82788667
3-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913130
3-[3-[(5-chloro-2-fluorophenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 103049220
3-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol (CID 113327190) is 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol is OCC#Cc1cccc(OCCCC(F)(F)F)c1.
What is the InChIKey of 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol?
The InChIKey is FLPMXZBREVSMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)7-3-9-18-12-6-1-4-11(10-12)5-2-8-17/h1,4,6,10,17H,3,7-9H2.
What are the key properties of 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol?
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol has a molecular weight of 258.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 113327190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).