1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene

C19H31Br — CID 63439885

IUPAC1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene
SMILESCC(CC(Br)c1ccc(C(C)(C)C)cc1)CC(C)(C)C
InChIInChI=1S/C19H31Br/c1-14(13-18(2,3)4)12-17(20)15-8-10-16(11-9-15)19(5,6)7/h8-11,14,17H,12-13H2,1-7H3
InChIKeyUHLOPCUXXCJJJY-UHFFFAOYSA-N
MW339.36 g/mol
LogP6.88
Rot. Bonds4

About 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene

1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene (PubChem CID 63439885) has the molecular formula C19H31Br and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene
PubChem CID63439885
Molecular FormulaC19H31Br
Molecular Weight339.36 g/mol
Exact Mass338.16
IUPAC Name1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene
SMILESCC(CC(Br)c1ccc(C(C)(C)C)cc1)CC(C)(C)C
InChIInChI=1S/C19H31Br/c1-14(13-18(2,3)4)12-17(20)15-8-10-16(11-9-15)19(5,6)7/h8-11,14,17H,12-13H2,1-7H3
InChIKeyUHLOPCUXXCJJJY-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 56.88
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-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene
CID 63443331
2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
CID 55197779
1-(1-bromo-3-methylbutyl)-4-(2-methylbutan-2-yl)benzene
CID 66260360
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
1-tert-butyl-4-(dimethoxymethyl)benzene
CID 11085047
[1-(4-tert-butylphenyl)-3,3-dimethylbutyl]hydrazine
CID 105220487
[2-bromo-2-(4-tert-butylphenyl)ethyl]cycloheptane
CID 114458720
1-tert-butyl-4-(1-methoxyethyl)benzene
CID 15498380
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
1-(4-tert-butylphenyl)-3-methylpentan-1-amine
CID 114874175
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
CID 24974883
1-(1-bromo-2-ethylbutyl)-4-tert-butylbenzene
CID 63440017

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene?
The IUPAC name of 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene (CID 63439885) is 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene?
The canonical SMILES for 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene is CC(CC(Br)c1ccc(C(C)(C)C)cc1)CC(C)(C)C.
What is the InChIKey of 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene?
The InChIKey is UHLOPCUXXCJJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31Br/c1-14(13-18(2,3)4)12-17(20)15-8-10-16(11-9-15)19(5,6)7/h8-11,14,17H,12-13H2,1-7H3.
What are the key properties of 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene?
1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene has a molecular weight of 339.36 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene is sourced from PubChem (CID 63439885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).