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

C12H17FO — CID 59667496

IUPAC1-(3,3-dimethylbutoxy)-3-fluorobenzene
SMILESCC(C)(C)CCOc1cccc(F)c1
InChIInChI=1S/C12H17FO/c1-12(2,3)7-8-14-11-6-4-5-10(13)9-11/h4-6,9H,7-8H2,1-3H3
InChIKeyQDOHOYIIEDLONY-UHFFFAOYSA-N
MW196.27 g/mol
LogP3.64
Rot. Bonds3

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

1-(3,3-dimethylbutoxy)-3-fluorobenzene (PubChem CID 59667496) has the molecular formula C12H17FO and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-3-fluorobenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-3-fluorobenzene
PubChem CID59667496
Molecular FormulaC12H17FO
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Name1-(3,3-dimethylbutoxy)-3-fluorobenzene
SMILESCC(C)(C)CCOc1cccc(F)c1
InChIInChI=1S/C12H17FO/c1-12(2,3)7-8-14-11-6-4-5-10(13)9-11/h4-6,9H,7-8H2,1-3H3
InChIKeyQDOHOYIIEDLONY-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
2-amino-4-(3-fluorophenoxy)-2-methylbutan-1-ol
CID 64804560
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
5-(3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 65255314
1-fluoro-3-(4,4,5,5,5-pentafluoropentoxy)benzene
CID 141301748
2-(3-fluorophenoxy)ethanethiol
CID 79002331
1-(3,3-dimethylbutoxy)-7-fluoronaphthalene
CID 70807978
(1R)-1-[3-(3,3-dimethylbutoxy)phenyl]ethanol
CID 63365378
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
1-but-3-enoxy-3-fluorobenzene;methanol
CID 162380049
1-fluoro-3-hex-3-enoxybenzene
CID 91033540

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-3-fluorobenzene?
The IUPAC name of 1-(3,3-dimethylbutoxy)-3-fluorobenzene (CID 59667496) is 1-(3,3-dimethylbutoxy)-3-fluorobenzene.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-3-fluorobenzene?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-3-fluorobenzene is CC(C)(C)CCOc1cccc(F)c1.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-3-fluorobenzene?
The InChIKey is QDOHOYIIEDLONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-12(2,3)7-8-14-11-6-4-5-10(13)9-11/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-3-fluorobenzene?
1-(3,3-dimethylbutoxy)-3-fluorobenzene has a molecular weight of 196.27 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-3-fluorobenzene is sourced from PubChem (CID 59667496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).