2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene

C11H13BrF2 — CID 82822177

IUPAC2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene
SMILESCc1ccc(F)c(CCC(C)Br)c1F
InChIInChI=1S/C11H13BrF2/c1-7-3-6-10(13)9(11(7)14)5-4-8(2)12/h3,6,8H,4-5H2,1-2H3
InChIKeyMRJSSTBEGAEVLR-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.99
Rot. Bonds3

About 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene

2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene (PubChem CID 82822177) has the molecular formula C11H13BrF2 and a molecular weight of 263.12 g/mol. Its IUPAC name is 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene
PubChem CID82822177
Molecular FormulaC11H13BrF2
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene
SMILESCc1ccc(F)c(CCC(C)Br)c1F
InChIInChI=1S/C11H13BrF2/c1-7-3-6-10(13)9(11(7)14)5-4-8(2)12/h3,6,8H,4-5H2,1-2H3
InChIKeyMRJSSTBEGAEVLR-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene (CID 82822177) is 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene is Cc1ccc(F)c(CCC(C)Br)c1F.
What is the InChIKey of 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene?
The InChIKey is MRJSSTBEGAEVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2/c1-7-3-6-10(13)9(11(7)14)5-4-8(2)12/h3,6,8H,4-5H2,1-2H3.
What are the key properties of 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene?
2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene has a molecular weight of 263.12 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromobutyl)-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82822177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).