1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene

C15H21Br2ClO — CID 79455888

IUPAC1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
SMILESCCCCOCCC(CBr)(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C15H21Br2ClO/c1-2-3-9-19-10-8-15(11-16,12-17)13-4-6-14(18)7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyYCIRLDVXGOGXPQ-UHFFFAOYSA-N
MW412.59 g/mol
LogP5.57
Rot. Bonds9

About 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene

1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene (PubChem CID 79455888) has the molecular formula C15H21Br2ClO and a molecular weight of 412.59 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
PubChem CID79455888
Molecular FormulaC15H21Br2ClO
Molecular Weight412.59 g/mol
Exact Mass409.96
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene
SMILESCCCCOCCC(CBr)(CBr)c1ccc(Cl)cc1
InChIInChI=1S/C15H21Br2ClO/c1-2-3-9-19-10-8-15(11-16,12-17)13-4-6-14(18)7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyYCIRLDVXGOGXPQ-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[1-bromo-2-(bromomethyl)-5-(2-methoxyethoxy)pentan-2-yl]benzene
CID 103415630
1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
CID 79453753
1-[1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)butan-2-yl]-4-fluorobenzene
CID 79455898
1-[butoxy(difluoro)methyl]-4-chlorobenzene
CID 11128261
1-bromo-4-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455927
[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
CID 79453191
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
CID 79446848
1-[1-bromo-2-(bromomethyl)-3-phenylmethoxypropan-2-yl]-4-chlorobenzene
CID 102941081
1-chloro-4-[1-(4-chlorophenyl)-1-phenylpentyl]benzene
CID 57254584

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene (CID 79455888) is 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene is CCCCOCCC(CBr)(CBr)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene?
The InChIKey is YCIRLDVXGOGXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2ClO/c1-2-3-9-19-10-8-15(11-16,12-17)13-4-6-14(18)7-5-13/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene?
1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene has a molecular weight of 412.59 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-butoxybutan-2-yl]-4-chlorobenzene is sourced from PubChem (CID 79455888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).