1-(8-bromooctoxy)-3-chlorobenzene

C14H20BrClO — CID 131871951

IUPAC1-(8-bromooctoxy)-3-chlorobenzene
SMILESClc1cccc(OCCCCCCCCBr)c1
InChIInChI=1S/C14H20BrClO/c15-10-5-3-1-2-4-6-11-17-14-9-7-8-13(16)12-14/h7-9,12H,1-6,10-11H2
InChIKeyOHQQXMHMOGBQEH-UHFFFAOYSA-N
MW319.67 g/mol
LogP5.45
Rot. Bonds9

About 1-(8-bromooctoxy)-3-chlorobenzene

1-(8-bromooctoxy)-3-chlorobenzene (PubChem CID 131871951) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 1-(8-bromooctoxy)-3-chlorobenzene.

Molecular Properties

Compound Name1-(8-bromooctoxy)-3-chlorobenzene
PubChem CID131871951
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name1-(8-bromooctoxy)-3-chlorobenzene
SMILESClc1cccc(OCCCCCCCCBr)c1
InChIInChI=1S/C14H20BrClO/c15-10-5-3-1-2-4-6-11-17-14-9-7-8-13(16)12-14/h7-9,12H,1-6,10-11H2
InChIKeyOHQQXMHMOGBQEH-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 55.45
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

1,3-bis(10-bromodecoxy)benzene
CID 11800753
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
1-(3-bromopropoxy)-4-(3-chlorophenoxy)benzene
CID 139615693
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
1-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
1-(bromomethoxy)-3-chlorobenzene
CID 22961199
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
3-(6-bromohexoxy)benzonitrile
CID 13450889
4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromooctoxy)-3-chlorobenzene?
The IUPAC name of 1-(8-bromooctoxy)-3-chlorobenzene (CID 131871951) is 1-(8-bromooctoxy)-3-chlorobenzene.
What is the SMILES notation for 1-(8-bromooctoxy)-3-chlorobenzene?
The canonical SMILES for 1-(8-bromooctoxy)-3-chlorobenzene is Clc1cccc(OCCCCCCCCBr)c1.
What is the InChIKey of 1-(8-bromooctoxy)-3-chlorobenzene?
The InChIKey is OHQQXMHMOGBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c15-10-5-3-1-2-4-6-11-17-14-9-7-8-13(16)12-14/h7-9,12H,1-6,10-11H2.
What are the key properties of 1-(8-bromooctoxy)-3-chlorobenzene?
1-(8-bromooctoxy)-3-chlorobenzene has a molecular weight of 319.67 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromooctoxy)-3-chlorobenzene is sourced from PubChem (CID 131871951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).