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

C16H11ClF2O — CID 114932781

IUPAC2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
SMILESFc1cccc(F)c1COc1ccccc1C#CCCl
InChIInChI=1S/C16H11ClF2O/c17-10-4-6-12-5-1-2-9-16(12)20-11-13-14(18)7-3-8-15(13)19/h1-3,5,7-9H,10-11H2
InChIKeyQGPRWQXGCYKALK-UHFFFAOYSA-N
MW292.71 g/mol
LogP4.13
Rot. Bonds3

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

2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 114932781) has the molecular formula C16H11ClF2O and a molecular weight of 292.71 g/mol. Its IUPAC name is 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
PubChem CID114932781
Molecular FormulaC16H11ClF2O
Molecular Weight292.71 g/mol
Exact Mass292.05
IUPAC Name2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
SMILESFc1cccc(F)c1COc1ccccc1C#CCCl
InChIInChI=1S/C16H11ClF2O/c17-10-4-6-12-5-1-2-9-16(12)20-11-13-14(18)7-3-8-15(13)19/h1-3,5,7-9H,10-11H2
InChIKeyQGPRWQXGCYKALK-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.71
LogP ≤ 54.13
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-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
CID 114932796
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
1-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-2,3-difluorobenzene
CID 60802065
3-[2-[(2,3-difluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60799612
2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
CID 62699587
1,3-difluoro-2-[(2-iodophenoxy)methyl]benzene
CID 114930275
1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
CID 82811273
1-(3-chloroprop-1-ynyl)-2-(3,3-dimethylbutoxy)benzene
CID 54958041
4-[[2-(4-chlorobut-1-ynyl)phenoxy]methyl]-1,2-difluorobenzene
CID 82915087

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene (CID 114932781) is 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene is Fc1cccc(F)c1COc1ccccc1C#CCCl.
What is the InChIKey of 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is QGPRWQXGCYKALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2O/c17-10-4-6-12-5-1-2-9-16(12)20-11-13-14(18)7-3-8-15(13)19/h1-3,5,7-9H,10-11H2.
What are the key properties of 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene?
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 292.71 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 114932781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).