[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane

C15H21BrO — CID 126753998

IUPAC[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane
SMILESC[C@H](Oc1cccc(Br)c1)C1CCCCCC1
InChIInChI=1S/C15H21BrO/c1-12(13-7-4-2-3-5-8-13)17-15-10-6-9-14(16)11-15/h6,9-13H,2-5,7-8H2,1H3/t12-/m0/s1
InChIKeyQYLDWWAWYPZMRP-LBPRGKRZSA-N
MW297.24 g/mol
LogP5.19
Rot. Bonds3

About [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane

[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane (PubChem CID 126753998) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane.

Molecular Properties

Compound Name[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane
PubChem CID126753998
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane
SMILESC[C@H](Oc1cccc(Br)c1)C1CCCCCC1
InChIInChI=1S/C15H21BrO/c1-12(13-7-4-2-3-5-8-13)17-15-10-6-9-14(16)11-15/h6,9-13H,2-5,7-8H2,1H3/t12-/m0/s1
InChIKeyQYLDWWAWYPZMRP-LBPRGKRZSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.24
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-bromo-3-(1-cyclohexylethoxy)benzene
CID 126754548
1-bromo-4-(1-cyclohexylethoxy)benzene
CID 68813253
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CID 43082983
N-[4-(3-bromophenoxy)pentyl]cyclopropanamine
CID 55076658
cyclooctyl-(3-propan-2-yloxyphenyl)methanol
CID 80604146
4-(3-bromophenoxy)-2-cyclopentylbutanoic acid
CID 112569165
N-[2-(3-bromophenoxy)butyl]cyclopropanamine
CID 62460625
2-(3-bromophenoxy)-1-cyclobutylethanamine
CID 117245578
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7970509
1-[2-(3-bromophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 119176168
2-(3-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119562871
2-(3-bromophenoxy)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389162

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane?
The IUPAC name of [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane (CID 126753998) is [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane.
What is the SMILES notation for [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane?
The canonical SMILES for [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane is C[C@H](Oc1cccc(Br)c1)C1CCCCCC1.
What is the InChIKey of [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane?
The InChIKey is QYLDWWAWYPZMRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrO/c1-12(13-7-4-2-3-5-8-13)17-15-10-6-9-14(16)11-15/h6,9-13H,2-5,7-8H2,1H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane?
[(1S)-1-(3-bromophenoxy)ethyl]cycloheptane has a molecular weight of 297.24 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-bromophenoxy)ethyl]cycloheptane is sourced from PubChem (CID 126753998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).