1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene

C11H14BrFO — CID 91730102

IUPAC1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene
SMILESCCC(C)OCc1cc(F)ccc1Br
InChIInChI=1S/C11H14BrFO/c1-3-8(2)14-7-9-6-10(13)4-5-11(9)12/h4-6,8H,3,7H2,1-2H3
InChIKeyXKZBHGNKGSSJFY-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.90
Rot. Bonds4

About 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene

1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene (PubChem CID 91730102) has the molecular formula C11H14BrFO and a molecular weight of 261.13 g/mol. Its IUPAC name is 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene
PubChem CID91730102
Molecular FormulaC11H14BrFO
Molecular Weight261.13 g/mol
Exact Mass260.02
IUPAC Name1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene
SMILESCCC(C)OCc1cc(F)ccc1Br
InChIInChI=1S/C11H14BrFO/c1-3-8(2)14-7-9-6-10(13)4-5-11(9)12/h4-6,8H,3,7H2,1-2H3
InChIKeyXKZBHGNKGSSJFY-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-Bromophenyl)oxirane
CID 119460
1-(2-Bromophenyl)ethanol
CID 95455
2-(3-Bromophenyl)oxirane
CID 147193
(((1,3-Dibromopropan-2-yl)oxy)methyl)benzene
CID 561824
(R)-1-(2-bromophenyl)ethanol
CID 2734868
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-(2-Bromophenyl)ethan-1-ol
CID 6950331
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene?
The IUPAC name of 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene (CID 91730102) is 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene is CCC(C)OCc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene?
The InChIKey is XKZBHGNKGSSJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO/c1-3-8(2)14-7-9-6-10(13)4-5-11(9)12/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene?
1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene has a molecular weight of 261.13 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(butan-2-yloxymethyl)-4-fluorobenzene is sourced from PubChem (CID 91730102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).