4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol

C14H15F3O2 — CID 64565315

IUPAC4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCC(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-11-10-12(4-2-3-8-18)5-6-13(11)19-9-7-14(15,16)17/h5-6,10,18H,3,7-9H2,1H3
InChIKeyAXVYMNPIYISYTK-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.06
Rot. Bonds4

About 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol

4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol (PubChem CID 64565315) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
PubChem CID64565315
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCCC(F)(F)F
InChIInChI=1S/C14H15F3O2/c1-11-10-12(4-2-3-8-18)5-6-13(11)19-9-7-14(15,16)17/h5-6,10,18H,3,7-9H2,1H3
InChIKeyAXVYMNPIYISYTK-UHFFFAOYSA-N
XLogP3.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-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

4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758
4-[3-methyl-4-(2-propan-2-yloxyethoxy)phenyl]but-3-yn-1-ol
CID 63214888
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214588
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
3-[4-fluoro-3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-ol
CID 114675198

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol (CID 64565315) is 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OCCC(F)(F)F.
What is the InChIKey of 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol?
The InChIKey is AXVYMNPIYISYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-11-10-12(4-2-3-8-18)5-6-13(11)19-9-7-14(15,16)17/h5-6,10,18H,3,7-9H2,1H3.
What are the key properties of 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol?
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol has a molecular weight of 272.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 64565315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).