1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene

C15H18ClFO3 — CID 103181821

IUPAC1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
SMILESCOCCCOCCOc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C15H18ClFO3/c1-18-6-3-7-19-8-9-20-15-11-13(4-2-5-16)10-14(17)12-15/h10-12H,3,5-9H2,1H3
InChIKeyDHRILZMNSABXIS-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.85
Rot. Bonds8

About 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene

1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene (PubChem CID 103181821) has the molecular formula C15H18ClFO3 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
PubChem CID103181821
Molecular FormulaC15H18ClFO3
Molecular Weight300.76 g/mol
Exact Mass300.09
IUPAC Name1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
SMILESCOCCCOCCOc1cc(F)cc(C#CCCl)c1
InChIInChI=1S/C15H18ClFO3/c1-18-6-3-7-19-8-9-20-15-11-13(4-2-5-16)10-14(17)12-15/h10-12H,3,5-9H2,1H3
InChIKeyDHRILZMNSABXIS-UHFFFAOYSA-N
XLogP2.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
CID 103411409
1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
CID 81325597
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(1-methoxypropan-2-yloxy)benzene
CID 81326599
3-[3-fluoro-5-(2-propoxyethoxy)phenyl]prop-2-yn-1-ol
CID 106455448
1-(3-chloroprop-1-ynyl)-4-[2-(3-methoxypropoxy)ethoxy]-2-methylbenzene
CID 103181825
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705573
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81326046
3-[3-(2-ethoxyethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81325990
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene (CID 103181821) is 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene is COCCCOCCOc1cc(F)cc(C#CCCl)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene?
The InChIKey is DHRILZMNSABXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO3/c1-18-6-3-7-19-8-9-20-15-11-13(4-2-5-16)10-14(17)12-15/h10-12H,3,5-9H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene?
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene has a molecular weight of 300.76 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene is sourced from PubChem (CID 103181821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).