2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene

C12H17FO2 — CID 107171353

IUPAC2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
SMILESCOCCCCOc1ccc(C)c(F)c1
InChIInChI=1S/C12H17FO2/c1-10-5-6-11(9-12(10)13)15-8-4-3-7-14-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyFDLSEXIHWCFKSY-UHFFFAOYSA-N
MW212.26 g/mol
LogP2.94
Rot. Bonds6

About 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene

2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene (PubChem CID 107171353) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene.

Molecular Properties

Compound Name2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
PubChem CID107171353
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Name2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene
SMILESCOCCCCOc1ccc(C)c(F)c1
InChIInChI=1S/C12H17FO2/c1-10-5-6-11(9-12(10)13)15-8-4-3-7-14-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyFDLSEXIHWCFKSY-UHFFFAOYSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(2-methoxyethoxy)-1-methylbenzene
CID 21363868
2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]-1-methylbenzene
CID 107171281
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-fluoro-4-(methoxymethoxy)-1-methylbenzene
CID 54289403
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679
3-(3-fluoro-4-methylphenoxy)propan-1-ol
CID 107170036
2-fluoro-1-methyl-4-(4-methylpentoxy)benzene
CID 107171422
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
1-chloro-2-fluoro-4-(3-methoxypropoxy)benzene
CID 82727335
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
2-fluoro-4-(fluoromethoxy)-1-methylbenzene;fluoromethane
CID 91055854

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene?
The IUPAC name of 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene (CID 107171353) is 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene.
What is the SMILES notation for 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene?
The canonical SMILES for 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene is COCCCCOc1ccc(C)c(F)c1.
What is the InChIKey of 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene?
The InChIKey is FDLSEXIHWCFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2/c1-10-5-6-11(9-12(10)13)15-8-4-3-7-14-2/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene?
2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene has a molecular weight of 212.26 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-methoxybutoxy)-1-methylbenzene is sourced from PubChem (CID 107171353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).