4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene

C13H18BrF — CID 82093449

IUPAC4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C(CBr)CC(C)C)ccc1F
InChIInChI=1S/C13H18BrF/c1-9(2)6-12(8-14)11-4-5-13(15)10(3)7-11/h4-5,7,9,12H,6,8H2,1-3H3
InChIKeyONCSPOSEWUAXOI-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.66
Rot. Bonds4

About 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene

4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene (PubChem CID 82093449) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene
PubChem CID82093449
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene
SMILESCc1cc(C(CBr)CC(C)C)ccc1F
InChIInChI=1S/C13H18BrF/c1-9(2)6-12(8-14)11-4-5-13(15)10(3)7-11/h4-5,7,9,12H,6,8H2,1-3H3
InChIKeyONCSPOSEWUAXOI-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.66
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

4-(1-bromobutan-2-yl)-1-fluoro-2-methylbenzene
CID 82085666
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
CID 82077124
1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 60929106
1-(4-fluoro-3-methylphenyl)-3,5-dimethylhexan-1-ol
CID 114200460
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-diol
CID 171859509
2-(4-fluoro-3-methylphenyl)butan-1-ol
CID 82075115
4-(1-bromo-4-methylpentan-3-yl)-1-fluoro-2-methylbenzene
CID 82093450
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
(4-fluoro-3-methylphenyl)-(4-propan-2-ylphenyl)methanamine
CID 62789476
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
(4-butan-2-ylphenyl)-(4-fluoro-3-methylphenyl)methanol
CID 63426051

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene?
The IUPAC name of 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene (CID 82093449) is 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene is Cc1cc(C(CBr)CC(C)C)ccc1F.
What is the InChIKey of 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene?
The InChIKey is ONCSPOSEWUAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF/c1-9(2)6-12(8-14)11-4-5-13(15)10(3)7-11/h4-5,7,9,12H,6,8H2,1-3H3.
What are the key properties of 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene?
4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene has a molecular weight of 273.19 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-4-methylpentan-2-yl)-1-fluoro-2-methylbenzene is sourced from PubChem (CID 82093449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).