4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene

C17H13ClF2O — CID 82915087

IUPAC4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
SMILESFc1ccc(COc2ccccc2C#CCCCl)cc1F
InChIInChI=1S/C17H13ClF2O/c18-10-4-3-6-14-5-1-2-7-17(14)21-12-13-8-9-15(19)16(20)11-13/h1-2,5,7-9,11H,4,10,12H2
InChIKeyPYOIFYXCOFCVKX-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.52
Rot. Bonds4

About 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene

4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene (PubChem CID 82915087) has the molecular formula C17H13ClF2O and a molecular weight of 306.74 g/mol. Its IUPAC name is 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
PubChem CID82915087
Molecular FormulaC17H13ClF2O
Molecular Weight306.74 g/mol
Exact Mass306.06
IUPAC Name4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
SMILESFc1ccc(COc2ccccc2C#CCCCl)cc1F
InChIInChI=1S/C17H13ClF2O/c18-10-4-3-6-14-5-1-2-7-17(14)21-12-13-8-9-15(19)16(20)11-13/h1-2,5,7-9,11H,4,10,12H2
InChIKeyPYOIFYXCOFCVKX-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.52
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'}

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Related Compounds

1-chloro-3-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzene
CID 60802070
1-(4-chlorobut-1-ynyl)-2-[(4-ethylphenyl)methoxy]benzene
CID 63418343
4-[[4-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82914835
1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
CID 60802065
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802071
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 60800286
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
4-[[2-(bromomethyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82919067

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
The IUPAC name of 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene (CID 82915087) is 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene is Fc1ccc(COc2ccccc2C#CCCCl)cc1F.
What is the InChIKey of 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
The InChIKey is PYOIFYXCOFCVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O/c18-10-4-3-6-14-5-1-2-7-17(14)21-12-13-8-9-15(19)16(20)11-13/h1-2,5,7-9,11H,4,10,12H2.
What are the key properties of 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene?
4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene has a molecular weight of 306.74 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene is sourced from PubChem (CID 82915087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).