2-chlorobutan-2-ylbenzene;ethane

C12H19Cl — CID 123404536

IUPAC2-chlorobutan-2-ylbenzene;ethane
SMILESCC.CCC(C)(Cl)c1ccccc1
InChIInChI=1S/C10H13Cl.C2H6/c1-3-10(2,11)9-7-5-4-6-8-9;1-2/h4-8H,3H2,1-2H3;1-2H3
InChIKeyFQWODXSFDLGUAP-UHFFFAOYSA-N
MW198.74 g/mol
LogP4.58
Rot. Bonds2

About 2-chlorobutan-2-ylbenzene;ethane

2-chlorobutan-2-ylbenzene;ethane (PubChem CID 123404536) has the molecular formula C12H19Cl and a molecular weight of 198.74 g/mol. Its IUPAC name is 2-chlorobutan-2-ylbenzene;ethane.

Molecular Properties

Compound Name2-chlorobutan-2-ylbenzene;ethane
PubChem CID123404536
Molecular FormulaC12H19Cl
Molecular Weight198.74 g/mol
Exact Mass198.12
IUPAC Name2-chlorobutan-2-ylbenzene;ethane
SMILESCC.CCC(C)(Cl)c1ccccc1
InChIInChI=1S/C10H13Cl.C2H6/c1-3-10(2,11)9-7-5-4-6-8-9;1-2/h4-8H,3H2,1-2H3;1-2H3
InChIKeyFQWODXSFDLGUAP-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.74
LogP ≤ 54.58
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-chloro-4-(2-chlorobutan-2-yl)benzene
CID 71318161
2-chloro-2-phenylpropan-1-ol
CID 21408065
ethane;3-methylpentan-3-ylbenzene
CID 90745317
2,4-dichlorobutan-2-ylbenzene
CID 91712568
tert-butylbenzene;chloromethane;ethane
CID 91149652
1-bromo-3-(2-chlorobutan-2-yl)benzene
CID 171061964
1-(4-tert-butylphenyl)-1-phenylpropan-1-amine
CID 63408284
3,3,4,5,5-pentamethylheptan-4-ylbenzene
CID 144815892
3-phenylpentan-3-amine;2-phenylpropan-2-amine
CID 67930723
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
2-chloro-2-phenylbutanoyl chloride
CID 174602040
(2,4-dimethyl-4-phenylhexan-2-yl)benzene;ethane
CID 90935976

Frequently Asked Questions

What is the IUPAC name of 2-chlorobutan-2-ylbenzene;ethane?
The IUPAC name of 2-chlorobutan-2-ylbenzene;ethane (CID 123404536) is 2-chlorobutan-2-ylbenzene;ethane.
What is the SMILES notation for 2-chlorobutan-2-ylbenzene;ethane?
The canonical SMILES for 2-chlorobutan-2-ylbenzene;ethane is CC.CCC(C)(Cl)c1ccccc1.
What is the InChIKey of 2-chlorobutan-2-ylbenzene;ethane?
The InChIKey is FQWODXSFDLGUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C2H6/c1-3-10(2,11)9-7-5-4-6-8-9;1-2/h4-8H,3H2,1-2H3;1-2H3.
What are the key properties of 2-chlorobutan-2-ylbenzene;ethane?
2-chlorobutan-2-ylbenzene;ethane has a molecular weight of 198.74 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutan-2-ylbenzene;ethane is sourced from PubChem (CID 123404536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).