[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane

C16H22BrCl — CID 82945808

IUPAC[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane
SMILESClCC(Cc1ccccc1Br)C1CCCCCC1
InChIInChI=1S/C16H22BrCl/c17-16-10-6-5-9-14(16)11-15(12-18)13-7-3-1-2-4-8-13/h5-6,9-10,13,15H,1-4,7-8,11-12H2
InChIKeyQDEZBPHAGNTUND-UHFFFAOYSA-N
MW329.71 g/mol
LogP5.82
Rot. Bonds4

About [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane

[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane (PubChem CID 82945808) has the molecular formula C16H22BrCl and a molecular weight of 329.71 g/mol. Its IUPAC name is [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane.

Molecular Properties

Compound Name[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane
PubChem CID82945808
Molecular FormulaC16H22BrCl
Molecular Weight329.71 g/mol
Exact Mass328.06
IUPAC Name[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane
SMILESClCC(Cc1ccccc1Br)C1CCCCCC1
InChIInChI=1S/C16H22BrCl/c17-16-10-6-5-9-14(16)11-15(12-18)13-7-3-1-2-4-8-13/h5-6,9-10,13,15H,1-4,7-8,11-12H2
InChIKeyQDEZBPHAGNTUND-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.71
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 112570471
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3-(2-bromophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457619
[1-(2-bromophenyl)-3-cyclobutylpropan-2-yl]hydrazine
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N-[(2-bromophenyl)methyl]-1-cyclohexylethanamine
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2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
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3-(2-bromophenyl)-2-(2-hydroxycycloheptyl)propanoic acid
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N-[(2-bromophenyl)methyl]-1-cyclopentylethanamine
CID 62632119
2-(2-bromophenyl)-1-(3-methylcyclohexyl)ethanol
CID 55187545
N-[(2S)-2-[(2-bromophenyl)methyl]-3-hydroxypropyl]cyclohexanecarboxamide
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CID 66049032

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane?
The IUPAC name of [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane (CID 82945808) is [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane.
What is the SMILES notation for [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane?
The canonical SMILES for [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane is ClCC(Cc1ccccc1Br)C1CCCCCC1.
What is the InChIKey of [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane?
The InChIKey is QDEZBPHAGNTUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrCl/c17-16-10-6-5-9-14(16)11-15(12-18)13-7-3-1-2-4-8-13/h5-6,9-10,13,15H,1-4,7-8,11-12H2.
What are the key properties of [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane?
[1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane has a molecular weight of 329.71 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromophenyl)-3-chloropropan-2-yl]cycloheptane is sourced from PubChem (CID 82945808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).