4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene

C11H14BrF — CID 82085666

IUPAC4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene
SMILESCCC(CBr)c1ccc(F)c(C)c1
InChIInChI=1S/C11H14BrF/c1-3-9(7-12)10-4-5-11(13)8(2)6-10/h4-6,9H,3,7H2,1-2H3
InChIKeyMZVYIXQLAIBVGV-UHFFFAOYSA-N
MW245.13 g/mol
LogP4.02
Rot. Bonds3

About 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene

4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene (PubChem CID 82085666) has the molecular formula C11H14BrF and a molecular weight of 245.13 g/mol. Its IUPAC name is 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene
PubChem CID82085666
Molecular FormulaC11H14BrF
Molecular Weight245.13 g/mol
Exact Mass244.03
IUPAC Name4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene
SMILESCCC(CBr)c1ccc(F)c(C)c1
InChIInChI=1S/C11H14BrF/c1-3-9(7-12)10-4-5-11(13)8(2)6-10/h4-6,9H,3,7H2,1-2H3
InChIKeyMZVYIXQLAIBVGV-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methylphenyl)butan-1-ol
CID 82075115
4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene
CID 82093449
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
1-(4-fluoro-3-methylphenyl)-N-methylpropan-1-amine
CID 60929376
(4-butan-2-ylphenyl)-(4-fluoro-3-methylphenyl)methanol
CID 63426051
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
4-(1-bromo-4-methylpentan-3-yl)-1-fluoro-2-methylbenzene
CID 82093450
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
N,2-diethyl-1-(4-fluoro-3-methylphenyl)butan-1-amine
CID 79747552
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
CID 124512118

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene?
The IUPAC name of 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene (CID 82085666) is 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene is CCC(CBr)c1ccc(F)c(C)c1.
What is the InChIKey of 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene?
The InChIKey is MZVYIXQLAIBVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF/c1-3-9(7-12)10-4-5-11(13)8(2)6-10/h4-6,9H,3,7H2,1-2H3.
What are the key properties of 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene?
4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene has a molecular weight of 245.13 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene is sourced from PubChem (CID 82085666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).