2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene

C12H15ClF2 — CID 63430243

IUPAC2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene
SMILESCCC(C)(C)C(Cl)c1cc(F)ccc1F
InChIInChI=1S/C12H15ClF2/c1-4-12(2,3)11(13)9-7-8(14)5-6-10(9)15/h5-7,11H,4H2,1-3H3
InChIKeyXQLILMMIZUWRIU-UHFFFAOYSA-N
MW232.70 g/mol
LogP4.68
Rot. Bonds3

About 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene

2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene (PubChem CID 63430243) has the molecular formula C12H15ClF2 and a molecular weight of 232.70 g/mol. Its IUPAC name is 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene
PubChem CID63430243
Molecular FormulaC12H15ClF2
Molecular Weight232.70 g/mol
Exact Mass232.08
IUPAC Name2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene
SMILESCCC(C)(C)C(Cl)c1cc(F)ccc1F
InChIInChI=1S/C12H15ClF2/c1-4-12(2,3)11(13)9-7-8(14)5-6-10(9)15/h5-7,11H,4H2,1-3H3
InChIKeyXQLILMMIZUWRIU-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 54.68
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

2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
2-(1-chloro-2-methylbutyl)-1,4-difluorobenzene
CID 61086565
1-(2,5-difluorophenyl)-3-methylbutane-1,3-diamine
CID 116933552
2-(1-chloro-3-methylbutyl)-1,4-difluorobenzene
CID 61086362
1-[chloro-(2,5-difluorophenyl)methyl]-2,3,4,5,6-pentafluorobenzene
CID 63429945
1-(2-chloro-5-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448569
2-(2,5-difluorophenyl)pentan-3-ol
CID 79299015
1-(2,5-difluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63981615
1-(2,5-difluorophenyl)-2-N,2-N,2-triethylbutane-1,2-diamine
CID 79062206
N-[(5-chloro-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490182
1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 105022655
1-(2,5-difluorophenyl)-2-(4-methylphenyl)ethanol
CID 61099597

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene?
The IUPAC name of 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene (CID 63430243) is 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene is CCC(C)(C)C(Cl)c1cc(F)ccc1F.
What is the InChIKey of 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene?
The InChIKey is XQLILMMIZUWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2/c1-4-12(2,3)11(13)9-7-8(14)5-6-10(9)15/h5-7,11H,4H2,1-3H3.
What are the key properties of 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene?
2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene has a molecular weight of 232.70 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2-dimethylbutyl)-1,4-difluorobenzene is sourced from PubChem (CID 63430243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).