1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene

C15H20BrClO — CID 112570401

IUPAC1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene
SMILESClCC(CCOc1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C15H20BrClO/c16-14-6-3-7-15(10-14)18-9-8-13(11-17)12-4-1-2-5-12/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2
InChIKeySRJLETHWXISCMD-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.26
Rot. Bonds6

About 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene

1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene (PubChem CID 112570401) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene
PubChem CID112570401
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene
SMILESClCC(CCOc1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C15H20BrClO/c16-14-6-3-7-15(10-14)18-9-8-13(11-17)12-4-1-2-5-12/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2
InChIKeySRJLETHWXISCMD-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenoxy)-2-cyclopentylbutanoic acid
CID 112569165
3-(3-bromophenoxy)-2-cyclobutylpropan-1-ol
CID 117245651
4-(3-bromophenoxy)-2-(chloromethyl)butanenitrile
CID 63215237
2-(3-bromophenoxy)-1-cyclobutylethanamine
CID 117245578
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
CID 63459314
2-(3-bromophenoxy)-N-(dicyclopropylmethyl)ethanamine
CID 55024241
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
1-bromo-3-(1-cyclohexylethoxy)benzene
CID 126754548
[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane
CID 126753998
1-bromo-3-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611004
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene?
The IUPAC name of 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene (CID 112570401) is 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene.
What is the SMILES notation for 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene?
The canonical SMILES for 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene is ClCC(CCOc1cccc(Br)c1)C1CCCC1.
What is the InChIKey of 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene?
The InChIKey is SRJLETHWXISCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c16-14-6-3-7-15(10-14)18-9-8-13(11-17)12-4-1-2-5-12/h3,6-7,10,12-13H,1-2,4-5,8-9,11H2.
What are the key properties of 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene?
1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene has a molecular weight of 331.68 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene is sourced from PubChem (CID 112570401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).