1-bromo-4-(2-ethylhexoxy)benzene

C14H21BrO — CID 22590767

IUPAC1-bromo-4-(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO/c1-3-5-6-12(4-2)11-16-14-9-7-13(15)8-10-14/h7-10,12H,3-6,11H2,1-2H3
InChIKeyPLKHKVHXKXGJAO-UHFFFAOYSA-N
MW285.22 g/mol
LogP5.04
Rot. Bonds7

About 1-bromo-4-(2-ethylhexoxy)benzene

1-bromo-4-(2-ethylhexoxy)benzene (PubChem CID 22590767) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 1-bromo-4-(2-ethylhexoxy)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-ethylhexoxy)benzene
PubChem CID22590767
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name1-bromo-4-(2-ethylhexoxy)benzene
SMILESCCCCC(CC)COc1ccc(Br)cc1
InChIInChI=1S/C14H21BrO/c1-3-5-6-12(4-2)11-16-14-9-7-13(15)8-10-14/h7-10,12H,3-6,11H2,1-2H3
InChIKeyPLKHKVHXKXGJAO-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.22
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-ethylhexoxy)benzene?
The IUPAC name of 1-bromo-4-(2-ethylhexoxy)benzene (CID 22590767) is 1-bromo-4-(2-ethylhexoxy)benzene.
What is the SMILES notation for 1-bromo-4-(2-ethylhexoxy)benzene?
The canonical SMILES for 1-bromo-4-(2-ethylhexoxy)benzene is CCCCC(CC)COc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-ethylhexoxy)benzene?
The InChIKey is PLKHKVHXKXGJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-3-5-6-12(4-2)11-16-14-9-7-13(15)8-10-14/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 1-bromo-4-(2-ethylhexoxy)benzene?
1-bromo-4-(2-ethylhexoxy)benzene has a molecular weight of 285.22 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-ethylhexoxy)benzene is sourced from PubChem (CID 22590767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).