1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane

C25H45Br — CID 153349722

IUPAC1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
SMILESCC.CC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C23H39Br.C2H6/c1-20(2,3)15-19(18-13-11-17(16-24)12-14-18)22(7,8)23(9,10)21(4,5)6;1-2/h11-14,19H,15-16H2,1-10H3;1-2H3
InChIKeyXPRJOAWNBWYYLM-UHFFFAOYSA-N
MW425.54 g/mol
LogP9.23
Rot. Bonds5

About 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane

1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane (PubChem CID 153349722) has the molecular formula C25H45Br and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane.

Molecular Properties

Compound Name1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
PubChem CID153349722
Molecular FormulaC25H45Br
Molecular Weight425.54 g/mol
Exact Mass424.27
IUPAC Name1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
SMILESCC.CC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C(C)(C)C(C)(C)C
InChIInChI=1S/C23H39Br.C2H6/c1-20(2,3)15-19(18-13-11-17(16-24)12-14-18)22(7,8)23(9,10)21(4,5)6;1-2/h11-14,19H,15-16H2,1-10H3;1-2H3
InChIKeyXPRJOAWNBWYYLM-UHFFFAOYSA-N
XLogP9.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 59.23
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-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
CID 153349728
1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123665434
1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene
CID 156793058
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine
CID 153349721
1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
CID 98159586
1-(bromomethyl)-4-fluorobenzene;2,2-difluoropropane
CID 160651614
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
1-(bromomethyl)-4-(dichloromethyl)benzene
CID 19010251
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane?
The IUPAC name of 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane (CID 153349722) is 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane.
What is the SMILES notation for 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane?
The canonical SMILES for 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane is CC.CC(C)(C)CC(c1ccc(CBr)cc1)C(C)(C)C(C)(C)C(C)(C)C.
What is the InChIKey of 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane?
The InChIKey is XPRJOAWNBWYYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39Br.C2H6/c1-20(2,3)15-19(18-13-11-17(16-24)12-14-18)22(7,8)23(9,10)21(4,5)6;1-2/h11-14,19H,15-16H2,1-10H3;1-2H3.
What are the key properties of 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane?
1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane has a molecular weight of 425.54 g/mol, XLogP of 9.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane is sourced from PubChem (CID 153349722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).