1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene

C12H16BrFO — CID 91730099

IUPAC1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene
SMILESCCC(C)COCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFO/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKYUQIOAWSMKHJX-UHFFFAOYSA-N
MW275.16 g/mol
LogP4.15
Rot. Bonds5

About 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene

1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene (PubChem CID 91730099) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene
PubChem CID91730099
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene
SMILESCCC(C)COCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFO/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,9H,3,7-8H2,1-2H3
InChIKeyKYUQIOAWSMKHJX-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene?
The IUPAC name of 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene (CID 91730099) is 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene is CCC(C)COCc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene?
The InChIKey is KYUQIOAWSMKHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-3-9(2)7-15-8-10-6-11(14)4-5-12(10)13/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene?
1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene has a molecular weight of 275.16 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-(2-methylbutoxymethyl)benzene is sourced from PubChem (CID 91730099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).