2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene

C19H27Br — CID 170467088

IUPAC2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(C#CCCBr)c(C(C)C)c1
InChIInChI=1S/C19H27Br/c1-13(2)16-11-18(14(3)4)17(9-7-8-10-20)19(12-16)15(5)6/h11-15H,8,10H2,1-6H3
InChIKeyUVETVHABGKNBMG-UHFFFAOYSA-N
MW335.33 g/mol
LogP6.19
Rot. Bonds4

About 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene

2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene (PubChem CID 170467088) has the molecular formula C19H27Br and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene
PubChem CID170467088
Molecular FormulaC19H27Br
Molecular Weight335.33 g/mol
Exact Mass334.13
IUPAC Name2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(C#CCCBr)c(C(C)C)c1
InChIInChI=1S/C19H27Br/c1-13(2)16-11-18(14(3)4)17(9-7-8-10-20)19(12-16)15(5)6/h11-15H,8,10H2,1-6H3
InChIKeyUVETVHABGKNBMG-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.33
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
CID 170465903
ethyl 4-[2,4,6-tri(propan-2-yl)phenyl]but-3-ynoate
CID 170472261
1-(4-chlorobut-1-ynyl)-2,4-di(propan-2-yl)benzene
CID 60800049
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
CID 143865267
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
CID 101233862
CID 101233862
bis[2,4,6-tri(propan-2-yl)phenyl]germane
CID 71343686
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene (CID 170467088) is 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(C#CCCBr)c(C(C)C)c1.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is UVETVHABGKNBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Br/c1-13(2)16-11-18(14(3)4)17(9-7-8-10-20)19(12-16)15(5)6/h11-15H,8,10H2,1-6H3.
What are the key properties of 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene?
2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 335.33 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-ynyl)-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 170467088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).