1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene

C17H13ClF2O — CID 60802065

IUPAC1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
SMILESFc1cccc(COc2ccccc2C#CCCCl)c1F
InChIInChI=1S/C17H13ClF2O/c18-11-4-3-7-13-6-1-2-10-16(13)21-12-14-8-5-9-15(19)17(14)20/h1-2,5-6,8-10H,4,11-12H2
InChIKeyPGLUNENDERUEEA-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.52
Rot. Bonds4

About 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene

1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene (PubChem CID 60802065) has the molecular formula C17H13ClF2O and a molecular weight of 306.74 g/mol. Its IUPAC name is 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
PubChem CID60802065
Molecular FormulaC17H13ClF2O
Molecular Weight306.74 g/mol
Exact Mass306.06
IUPAC Name1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
SMILESFc1cccc(COc2ccccc2C#CCCCl)c1F
InChIInChI=1S/C17H13ClF2O/c18-11-4-3-7-13-6-1-2-10-16(13)21-12-14-8-5-9-15(19)17(14)20/h1-2,5-6,8-10H,4,11-12H2
InChIKeyPGLUNENDERUEEA-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

3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
2-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802071
4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82915087
4-[2-[(2,3-difluorophenoxy)methyl]phenyl]but-3-yn-1-ol
CID 63037486
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
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
1-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methoxy]-2,3-difluorobenzene
CID 174920306
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
1,2-difluoro-3-[(2-fluoro-3-methylphenoxy)methyl]benzene
CID 107661926
2-[2-[(2,3-difluorophenyl)methoxy]phenyl]acetic acid
CID 80742274

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene (CID 60802065) is 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene is Fc1cccc(COc2ccccc2C#CCCCl)c1F.
What is the InChIKey of 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene?
The InChIKey is PGLUNENDERUEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O/c18-11-4-3-7-13-6-1-2-10-16(13)21-12-14-8-5-9-15(19)17(14)20/h1-2,5-6,8-10H,4,11-12H2.
What are the key properties of 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene?
1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-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 1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene is sourced from PubChem (CID 60802065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).