1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene

C12H15Cl2F — CID 81050654

IUPAC1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)CC(C)C)c(Cl)cc1F
InChIInChI=1S/C12H15Cl2F/c1-7(2)4-10(13)9-5-8(3)12(15)6-11(9)14/h5-7,10H,4H2,1-3H3
InChIKeyNEJHKCLFTKNOQI-UHFFFAOYSA-N
MW249.16 g/mol
LogP5.11
Rot. Bonds3

About 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene

1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene (PubChem CID 81050654) has the molecular formula C12H15Cl2F and a molecular weight of 249.16 g/mol. Its IUPAC name is 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene
PubChem CID81050654
Molecular FormulaC12H15Cl2F
Molecular Weight249.16 g/mol
Exact Mass248.05
IUPAC Name1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene
SMILESCc1cc(C(Cl)CC(C)C)c(Cl)cc1F
InChIInChI=1S/C12H15Cl2F/c1-7(2)4-10(13)9-5-8(3)12(15)6-11(9)14/h5-7,10H,4H2,1-3H3
InChIKeyNEJHKCLFTKNOQI-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.16
LogP ≤ 55.11
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

1-(2-chloro-4-fluoro-5-methylphenyl)-3-methylbutan-1-ol
CID 81045782
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene
CID 61086362
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762
1-chloro-2-[1-chloro-2-(3-methylphenyl)ethyl]-5-fluoro-4-methylbenzene
CID 81050258
1-chloro-2-(1-chloro-2,2-difluoropropyl)-5-fluoro-4-methylbenzene
CID 130758085
1-(2-chloro-4-fluoro-5-methylphenyl)propan-1-ol
CID 81045937
1-chloro-2-[chloro-(3,5-dichlorophenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050504
1-(2-chloro-4-fluoro-5-methylphenyl)-2,2-difluoroethanol
CID 104632767
1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
CID 79724390
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81116914
1-chloro-2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050811

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene?
The IUPAC name of 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene (CID 81050654) is 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene?
The canonical SMILES for 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene is Cc1cc(C(Cl)CC(C)C)c(Cl)cc1F.
What is the InChIKey of 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene?
The InChIKey is NEJHKCLFTKNOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2F/c1-7(2)4-10(13)9-5-8(3)12(15)6-11(9)14/h5-7,10H,4H2,1-3H3.
What are the key properties of 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene?
1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene has a molecular weight of 249.16 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-chloro-3-methylbutyl)-5-fluoro-4-methylbenzene is sourced from PubChem (CID 81050654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).