(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane

C16H27Br — CID 143216597

IUPAC(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane
SMILESCC.CC(C)(CCBr)C(C)(C)c1ccccc1
InChIInChI=1S/C14H21Br.C2H6/c1-13(2,10-11-15)14(3,4)12-8-6-5-7-9-12;1-2/h5-9H,10-11H2,1-4H3;1-2H3
InChIKeyRLZWQJASPLSSCL-UHFFFAOYSA-N
MW299.30 g/mol
LogP5.80
Rot. Bonds4

About (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane

(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane (PubChem CID 143216597) has the molecular formula C16H27Br and a molecular weight of 299.30 g/mol. Its IUPAC name is (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane.

Molecular Properties

Compound Name(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane
PubChem CID143216597
Molecular FormulaC16H27Br
Molecular Weight299.30 g/mol
Exact Mass298.13
IUPAC Name(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane
SMILESCC.CC(C)(CCBr)C(C)(C)c1ccccc1
InChIInChI=1S/C14H21Br.C2H6/c1-13(2,10-11-15)14(3,4)12-8-6-5-7-9-12;1-2/h5-9H,10-11H2,1-4H3;1-2H3
InChIKeyRLZWQJASPLSSCL-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.30
LogP ≤ 55.80
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

(5-bromo-2,3,3-trimethylpentan-2-yl)benzene
CID 143216598
hydrogen peroxide;2,3,3-trimethylbutan-2-ylbenzene
CID 23026515
(1-bromo-1-phenylethyl)benzene
CID 19019197
tert-butylbenzene;chloromethane;ethane
CID 91149652
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
2,3,3,4,4-pentamethylpentan-2-ylbenzene
CID 59630443
2,3-dimethyl-3-phenylbutan-2-amine
CID 54449592
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498
(1,1-difluoro-2-methyl-1-phenylpropan-2-yl)benzene
CID 167184164
ethane;3-methylpentan-3-ylbenzene
CID 90745317
phenol;4-(2,3,3-trimethylpentan-2-yl)phenol
CID 66744963

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane?
The IUPAC name of (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane (CID 143216597) is (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane.
What is the SMILES notation for (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane?
The canonical SMILES for (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane is CC.CC(C)(CCBr)C(C)(C)c1ccccc1.
What is the InChIKey of (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane?
The InChIKey is RLZWQJASPLSSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br.C2H6/c1-13(2,10-11-15)14(3,4)12-8-6-5-7-9-12;1-2/h5-9H,10-11H2,1-4H3;1-2H3.
What are the key properties of (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane?
(5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane has a molecular weight of 299.30 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3,3-trimethylpentan-2-yl)benzene;ethane is sourced from PubChem (CID 143216597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).