4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol

C18H17FO2 — CID 79699501

IUPAC4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(COCc2ccccc2)c1
InChIInChI=1S/C18H17FO2/c19-18-11-16(8-4-5-9-20)10-17(12-18)14-21-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,20H,5,9,13-14H2
InChIKeyMNDMAPZZBVUXFT-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.28
Rot. Bonds5

About 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol

4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol (PubChem CID 79699501) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
PubChem CID79699501
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Name4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(COCc2ccccc2)c1
InChIInChI=1S/C18H17FO2/c19-18-11-16(8-4-5-9-20)10-17(12-18)14-21-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,20H,5,9,13-14H2
InChIKeyMNDMAPZZBVUXFT-UHFFFAOYSA-N
XLogP3.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-5-(phenylmethoxymethyl)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

3-[3-fluoro-5-(phenylmethoxymethyl)phenyl]prop-2-yn-1-amine
CID 79706894
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
4-[3-(cyclohexylmethoxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79699980
4-[3-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
4-[3-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
CID 82806535
3-[3-(ethoxymethyl)-5-fluorophenyl]prop-2-yn-1-ol
CID 79709894
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[4-[(3-bromophenyl)methoxymethyl]phenyl]but-3-yn-1-ol
CID 82806536
4-[3-fluoro-5-(oxan-4-yloxymethyl)phenyl]but-3-yn-1-ol
CID 79710124
4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 79700020
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol (CID 79699501) is 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(COCc2ccccc2)c1.
What is the InChIKey of 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol?
The InChIKey is MNDMAPZZBVUXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2/c19-18-11-16(8-4-5-9-20)10-17(12-18)14-21-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,20H,5,9,13-14H2.
What are the key properties of 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol has a molecular weight of 284.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79699501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).