1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene

C21H21Br — CID 70653135

IUPAC1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene
SMILESCC(C)(C)c1ccc(-c2cccc3c(CBr)cccc23)cc1
InChIInChI=1S/C21H21Br/c1-21(2,3)17-12-10-15(11-13-17)18-7-5-8-19-16(14-22)6-4-9-20(18)19/h4-13H,14H2,1-3H3
InChIKeyOFWBRDYYXJZFLO-UHFFFAOYSA-N
MW353.30 g/mol
LogP6.70
Rot. Bonds2

About 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene

1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene (PubChem CID 70653135) has the molecular formula C21H21Br and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene.

Molecular Properties

Compound Name1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene
PubChem CID70653135
Molecular FormulaC21H21Br
Molecular Weight353.30 g/mol
Exact Mass352.08
IUPAC Name1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene
SMILESCC(C)(C)c1ccc(-c2cccc3c(CBr)cccc23)cc1
InChIInChI=1S/C21H21Br/c1-21(2,3)17-12-10-15(11-13-17)18-7-5-8-19-16(14-22)6-4-9-20(18)19/h4-13H,14H2,1-3H3
InChIKeyOFWBRDYYXJZFLO-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.30
LogP ≤ 56.70
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-(4-tert-butylphenyl)phenanthrene
CID 160779403
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
1-tert-butyl-4-[2-(chloromethyl)phenyl]benzene
CID 141176156
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
1-(bromomethyl)-5-methylnaphthalene
CID 15657418
1-tert-butyl-4-(2-iodophenyl)benzene
CID 22914033
1-bromo-2,3-bis(4-tert-butylphenyl)benzene
CID 141112588
3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine
CID 67155949
1,2-bis(4-tert-butylphenyl)naphthalene
CID 163894539
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
2-(bromomethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
CID 154400697
1-(bromomethyl)-3-[3-(bromomethyl)-2-methylphenyl]-2-methylbenzene
CID 15335999

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene?
The IUPAC name of 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene (CID 70653135) is 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene.
What is the SMILES notation for 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene?
The canonical SMILES for 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene is CC(C)(C)c1ccc(-c2cccc3c(CBr)cccc23)cc1.
What is the InChIKey of 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene?
The InChIKey is OFWBRDYYXJZFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br/c1-21(2,3)17-12-10-15(11-13-17)18-7-5-8-19-16(14-22)6-4-9-20(18)19/h4-13H,14H2,1-3H3.
What are the key properties of 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene?
1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene has a molecular weight of 353.30 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-(4-tert-butylphenyl)naphthalene is sourced from PubChem (CID 70653135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).