1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene

C17H13ClF2O — CID 63418923

IUPAC1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
SMILESCc1cc(C#CCCl)ccc1OCc1cccc(F)c1F
InChIInChI=1S/C17H13ClF2O/c1-12-10-13(4-3-9-18)7-8-16(12)21-11-14-5-2-6-15(19)17(14)20/h2,5-8,10H,9,11H2,1H3
InChIKeyLJJBJGVSFGQTJH-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.44
Rot. Bonds3

About 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene

1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene (PubChem CID 63418923) has the molecular formula C17H13ClF2O and a molecular weight of 306.74 g/mol. Its IUPAC name is 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
PubChem CID63418923
Molecular FormulaC17H13ClF2O
Molecular Weight306.74 g/mol
Exact Mass306.06
IUPAC Name1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
SMILESCc1cc(C#CCCl)ccc1OCc1cccc(F)c1F
InChIInChI=1S/C17H13ClF2O/c1-12-10-13(4-3-9-18)7-8-16(12)21-11-14-5-2-6-15(19)17(14)20/h2,5-8,10H,9,11H2,1H3
InChIKeyLJJBJGVSFGQTJH-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.44
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-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
CID 114348445
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
CID 106868926
4-(3-chloroprop-1-ynyl)-1-[(3-methoxyphenyl)methoxy]-2-methylbenzene
CID 63214720
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982307
1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104794301
1-[[2-(chloromethyl)-4-methylphenoxy]methyl]-2,3-difluorobenzene
CID 55224386
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzonitrile
CID 43231298
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
1,2-difluoro-3-[(2-fluoro-3-methylphenoxy)methyl]benzene
CID 107661926
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
3-chloro-4-[(2,3-difluorophenyl)methoxy]benzonitrile
CID 60695071

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene?
The IUPAC name of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene (CID 63418923) is 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene?
The canonical SMILES for 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene is Cc1cc(C#CCCl)ccc1OCc1cccc(F)c1F.
What is the InChIKey of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene?
The InChIKey is LJJBJGVSFGQTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2O/c1-12-10-13(4-3-9-18)7-8-16(12)21-11-14-5-2-6-15(19)17(14)20/h2,5-8,10H,9,11H2,1H3.
What are the key properties of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene?
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene has a molecular weight of 306.74 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene is sourced from PubChem (CID 63418923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).