1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene

C15H21BrF2 — CID 79731208

IUPAC1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene
SMILESCCCCCCCC(Br)c1cc(C)c(F)cc1F
InChIInChI=1S/C15H21BrF2/c1-3-4-5-6-7-8-13(16)12-9-11(2)14(17)10-15(12)18/h9-10,13H,3-8H2,1-2H3
InChIKeyMNLNNPUCRHLVLB-UHFFFAOYSA-N
MW319.23 g/mol
LogP6.07
Rot. Bonds7

About 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene

1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene (PubChem CID 79731208) has the molecular formula C15H21BrF2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene
PubChem CID79731208
Molecular FormulaC15H21BrF2
Molecular Weight319.23 g/mol
Exact Mass318.08
IUPAC Name1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene
SMILESCCCCCCCC(Br)c1cc(C)c(F)cc1F
InChIInChI=1S/C15H21BrF2/c1-3-4-5-6-7-8-13(16)12-9-11(2)14(17)10-15(12)18/h9-10,13H,3-8H2,1-2H3
InChIKeyMNLNNPUCRHLVLB-UHFFFAOYSA-N
XLogP6.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.23
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluoro-5-methylphenyl)decan-1-amine
CID 79723933
1-(2,4-difluoro-5-methylphenyl)-N-methyloctan-1-amine
CID 79724313
1-(1-bromohexyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447638
1-(2,5-difluoro-4-methylphenyl)heptan-1-amine
CID 114752602
5-(1-bromodecyl)-2-fluoro-1,3-dimethylbenzene
CID 65427554
1-(1-bromononyl)-2-methylbenzene
CID 174984937
1-(1-bromoheptyl)-2,3-difluorobenzene
CID 10989939
1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63443348
1-(2,4-difluoro-5-methylphenyl)pentylhydrazine
CID 105293823
1-bromo-4-(1-bromopentyl)-2-chloro-5-fluorobenzene
CID 105400041
6-(1-bromooctyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 63442754
2-(1-bromononyl)-1,3,5-trimethylbenzene
CID 65428123

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene (CID 79731208) is 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene is CCCCCCCC(Br)c1cc(C)c(F)cc1F.
What is the InChIKey of 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene?
The InChIKey is MNLNNPUCRHLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF2/c1-3-4-5-6-7-8-13(16)12-9-11(2)14(17)10-15(12)18/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene?
1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene has a molecular weight of 319.23 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromooctyl)-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79731208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).