1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene

C15H22ClFO3 — CID 104568771

IUPAC1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
SMILESCOCCOCCOCCC(CCl)c1ccccc1F
InChIInChI=1S/C15H22ClFO3/c1-18-8-9-20-11-10-19-7-6-13(12-16)14-4-2-3-5-15(14)17/h2-5,13H,6-12H2,1H3
InChIKeyLDTWNJGNNKXZGG-UHFFFAOYSA-N
MW304.79 g/mol
LogP3.22
Rot. Bonds11

About 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene

1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene (PubChem CID 104568771) has the molecular formula C15H22ClFO3 and a molecular weight of 304.79 g/mol. Its IUPAC name is 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
PubChem CID104568771
Molecular FormulaC15H22ClFO3
Molecular Weight304.79 g/mol
Exact Mass304.12
IUPAC Name1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene
SMILESCOCCOCCOCCC(CCl)c1ccccc1F
InChIInChI=1S/C15H22ClFO3/c1-18-8-9-20-11-10-19-7-6-13(12-16)14-4-2-3-5-15(14)17/h2-5,13H,6-12H2,1H3
InChIKeyLDTWNJGNNKXZGG-UHFFFAOYSA-N
XLogP3.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 53.22
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'}

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Related Compounds

2-(2-fluorophenyl)-4-(2-methoxyethoxy)butan-1-ol
CID 79448650
2-(2-fluorophenyl)-4-(2-methoxyethoxy)-N-(2-methoxyethyl)butan-1-amine
CID 79436793
1-[4-chloro-3-(2-fluorophenyl)butoxy]-4-methoxybenzene
CID 79438142
N-ethyl-2-(2-fluorophenyl)-5-(2-methoxyethoxy)pentan-1-amine
CID 103412646
N-[2-(2-fluorophenyl)-4-(3-methoxypropoxy)butyl]cyclopropanamine
CID 103183708
3-(2-fluorophenyl)-4-methoxybutan-1-amine
CID 115021065
1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
CID 79454374
2-(2-fluorophenyl)-6-methoxyhexan-1-amine
CID 104649507
1-(1-chloro-5-phenylpentan-2-yl)-2-fluorobenzene
CID 79454225
1-(1-chloro-5-methoxypentan-2-yl)-2-methylbenzene
CID 79418606
2-(2-fluorophenyl)-2-[3-(2-methoxyethoxy)propoxy]ethanamine
CID 103401296
4-butoxy-2-(2-fluorophenyl)-N-methylbutan-1-amine
CID 79439304

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene?
The IUPAC name of 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene (CID 104568771) is 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene.
What is the SMILES notation for 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene?
The canonical SMILES for 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene is COCCOCCOCCC(CCl)c1ccccc1F.
What is the InChIKey of 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene?
The InChIKey is LDTWNJGNNKXZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFO3/c1-18-8-9-20-11-10-19-7-6-13(12-16)14-4-2-3-5-15(14)17/h2-5,13H,6-12H2,1H3.
What are the key properties of 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene?
1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene has a molecular weight of 304.79 g/mol, XLogP of 3.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-4-[2-(2-methoxyethoxy)ethoxy]butan-2-yl]-2-fluorobenzene is sourced from PubChem (CID 104568771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).