1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene

C18H16ClFO — CID 114348445

IUPAC1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1COc1ccc(C#CCCl)cc1C
InChIInChI=1S/C18H16ClFO/c1-13-11-17(20)7-6-16(13)12-21-18-8-5-15(4-3-9-19)10-14(18)2/h5-8,10-11H,9,12H2,1-2H3
InChIKeyMQBNFFWWMDYRLS-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.61
Rot. Bonds3

About 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene

1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene (PubChem CID 114348445) has the molecular formula C18H16ClFO and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
PubChem CID114348445
Molecular FormulaC18H16ClFO
Molecular Weight302.78 g/mol
Exact Mass302.09
IUPAC Name1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1COc1ccc(C#CCCl)cc1C
InChIInChI=1S/C18H16ClFO/c1-13-11-17(20)7-6-16(13)12-21-18-8-5-15(4-3-9-19)10-14(18)2/h5-8,10-11H,9,12H2,1-2H3
InChIKeyMQBNFFWWMDYRLS-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.61
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene (CID 114348445) is 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene is Cc1cc(F)ccc1COc1ccc(C#CCCl)cc1C.
What is the InChIKey of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene?
The InChIKey is MQBNFFWWMDYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO/c1-13-11-17(20)7-6-16(13)12-21-18-8-5-15(4-3-9-19)10-14(18)2/h5-8,10-11H,9,12H2,1-2H3.
What are the key properties of 1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene?
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene has a molecular weight of 302.78 g/mol, XLogP of 4.61, 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]-4-fluoro-2-methylbenzene is sourced from PubChem (CID 114348445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).