2-bromo-1-fluoro-4-methylbenzene;ethane;nonane

C18H32BrF — CID 143643780

IUPAC2-bromo-1-fluoro-4-methylbenzene;ethane;nonane
SMILESCC.CCCCCCCCC.Cc1ccc(F)c(Br)c1
InChIInChI=1S/C9H20.C7H6BrF.C2H6/c1-3-5-7-9-8-6-4-2;1-5-2-3-7(9)6(8)4-5;1-2/h3-9H2,1-2H3;2-4H,1H3;1-2H3
InChIKeyVJMJLGAOPSJZNL-UHFFFAOYSA-N
MW347.36 g/mol
LogP7.68
Rot. Bonds6

About 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane

2-bromo-1-fluoro-4-methylbenzene;ethane;nonane (PubChem CID 143643780) has the molecular formula C18H32BrF and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-methylbenzene;ethane;nonane
PubChem CID143643780
Molecular FormulaC18H32BrF
Molecular Weight347.36 g/mol
Exact Mass346.17
IUPAC Name2-bromo-1-fluoro-4-methylbenzene;ethane;nonane
SMILESCC.CCCCCCCCC.Cc1ccc(F)c(Br)c1
InChIInChI=1S/C9H20.C7H6BrF.C2H6/c1-3-5-7-9-8-6-4-2;1-5-2-3-7(9)6(8)4-5;1-2/h3-9H2,1-2H3;2-4H,1H3;1-2H3
InChIKeyVJMJLGAOPSJZNL-UHFFFAOYSA-N
XLogP7.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.36
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
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CID 143672959
2-fluoro-1,4-dimethylbenzene;bis(nonane)
CID 143987706
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-fluoro-1-heptyl-4-methylbenzene
CID 58718848
2-bromo-4-(1-chloroheptyl)-1-fluorobenzene
CID 114753675
2-bromo-1-fluoro-4-(4-methylphenyl)benzene
CID 115049308
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
N-butyl-2-fluoro-5-methylaniline
CID 28877664
1-(3-bromo-4-fluorophenyl)-N-methylnonan-1-amine
CID 79746685
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane?
The IUPAC name of 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane (CID 143643780) is 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane.
What is the SMILES notation for 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane?
The canonical SMILES for 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane is CC.CCCCCCCCC.Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane?
The InChIKey is VJMJLGAOPSJZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.C7H6BrF.C2H6/c1-3-5-7-9-8-6-4-2;1-5-2-3-7(9)6(8)4-5;1-2/h3-9H2,1-2H3;2-4H,1H3;1-2H3.
What are the key properties of 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane?
2-bromo-1-fluoro-4-methylbenzene;ethane;nonane has a molecular weight of 347.36 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-methylbenzene;ethane;nonane is sourced from PubChem (CID 143643780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).