4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene

C17H14ClFO — CID 114675605

IUPAC4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
SMILESFc1ccc(C#CCCCl)cc1OCc1ccccc1
InChIInChI=1S/C17H14ClFO/c18-11-5-4-6-14-9-10-16(19)17(12-14)20-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2
InChIKeyONBBRNULQQTZKH-UHFFFAOYSA-N
MW288.75 g/mol
LogP4.39
Rot. Bonds4

About 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene

4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene (PubChem CID 114675605) has the molecular formula C17H14ClFO and a molecular weight of 288.75 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
PubChem CID114675605
Molecular FormulaC17H14ClFO
Molecular Weight288.75 g/mol
Exact Mass288.07
IUPAC Name4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
SMILESFc1ccc(C#CCCCl)cc1OCc1ccccc1
InChIInChI=1S/C17H14ClFO/c18-11-5-4-6-14-9-10-16(19)17(12-14)20-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2
InChIKeyONBBRNULQQTZKH-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene 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-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]pyridine
CID 114675436
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82915087
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631
2-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,4-difluorobenzene
CID 63418601
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
CID 114675739
1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 60802070
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
CID 114675581
1-chloro-4-[[3-(4-chlorobut-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 107885382
4-(4-bromobut-1-ynyl)-2-phenylmethoxybenzonitrile
CID 170467104

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene (CID 114675605) is 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene is Fc1ccc(C#CCCCl)cc1OCc1ccccc1.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene?
The InChIKey is ONBBRNULQQTZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO/c18-11-5-4-6-14-9-10-16(19)17(12-14)20-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2.
What are the key properties of 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene?
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene has a molecular weight of 288.75 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene is sourced from PubChem (CID 114675605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).