1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene

C13H18ClFO — CID 112613586

IUPAC1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
SMILESCC(C)(C)CCOc1c(F)cccc1CCl
InChIInChI=1S/C13H18ClFO/c1-13(2,3)7-8-16-12-10(9-14)5-4-6-11(12)15/h4-6H,7-9H2,1-3H3
InChIKeyJYBDBGVXVUUEFP-UHFFFAOYSA-N
MW244.74 g/mol
LogP4.38
Rot. Bonds4

About 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene

1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene (PubChem CID 112613586) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
PubChem CID112613586
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
SMILESCC(C)(C)CCOc1c(F)cccc1CCl
InChIInChI=1S/C13H18ClFO/c1-13(2,3)7-8-16-12-10(9-14)5-4-6-11(12)15/h4-6H,7-9H2,1-3H3
InChIKeyJYBDBGVXVUUEFP-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034330
1-(chloromethyl)-3-fluoro-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 112613725
1-(chloromethyl)-3-fluoro-2-nonoxybenzene
CID 112613670
1-(chloromethyl)-3-fluoro-2-octoxybenzene
CID 112613575
2-[2-[2-(chloromethyl)-6-fluorophenoxy]ethyl]thiophene
CID 112613704
1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034332
2-bromo-1-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-3-fluorobenzene
CID 112613624
1-(chloromethyl)-2-[(4-ethylphenyl)methoxy]-3-fluorobenzene
CID 112613649
3-(chloromethyl)-2-(3,3-dimethylbutoxy)pyridine
CID 66224234
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
CID 112621220
4-tert-butyl-2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-1,3-thiazole
CID 115956684

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene?
The IUPAC name of 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene (CID 112613586) is 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene?
The canonical SMILES for 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene is CC(C)(C)CCOc1c(F)cccc1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene?
The InChIKey is JYBDBGVXVUUEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-13(2,3)7-8-16-12-10(9-14)5-4-6-11(12)15/h4-6H,7-9H2,1-3H3.
What are the key properties of 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene?
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene has a molecular weight of 244.74 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene is sourced from PubChem (CID 112613586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).