4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol

C13H14F2O2 — CID 63214588

IUPAC4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCC(F)F
InChIInChI=1S/C13H14F2O2/c1-10-8-11(4-2-3-7-16)5-6-12(10)17-9-13(14)15/h5-6,8,13,16H,3,7,9H2,1H3
InChIKeyVAXRYBCZZVTSQR-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.37
Rot. Bonds4

About 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol

4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol (PubChem CID 63214588) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
PubChem CID63214588
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
SMILESCc1cc(C#CCCO)ccc1OCC(F)F
InChIInChI=1S/C13H14F2O2/c1-10-8-11(4-2-3-7-16)5-6-12(10)17-9-13(14)15/h5-6,8,13,16H,3,7,9H2,1H3
InChIKeyVAXRYBCZZVTSQR-UHFFFAOYSA-N
XLogP2.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]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-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
4-[3-methyl-4-(2-propan-2-yloxyethoxy)phenyl]but-3-yn-1-ol
CID 63214888
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502
4-[4-(cyclopropylmethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214585
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
4-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 63214547
4-[4-(2-butoxyethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 63214238
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol (CID 63214588) is 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol is Cc1cc(C#CCCO)ccc1OCC(F)F.
What is the InChIKey of 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
The InChIKey is VAXRYBCZZVTSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-10-8-11(4-2-3-7-16)5-6-12(10)17-9-13(14)15/h5-6,8,13,16H,3,7,9H2,1H3.
What are the key properties of 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol?
4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol has a molecular weight of 240.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoroethoxy)-3-methylphenyl]but-3-yn-1-ol is sourced from PubChem (CID 63214588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).