3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane

C14H16BrClO — CID 104546565

IUPAC3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
SMILESCOc1ccc(Cl)cc1C(Br)C1CC2CC2C1
InChIInChI=1S/C14H16BrClO/c1-17-13-3-2-11(16)7-12(13)14(15)10-5-8-4-9(8)6-10/h2-3,7-10,14H,4-6H2,1H3
InChIKeyZQSVOYKATMXHES-UHFFFAOYSA-N
MW315.64 g/mol
LogP4.83
Rot. Bonds3

About 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane

3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane (PubChem CID 104546565) has the molecular formula C14H16BrClO and a molecular weight of 315.64 g/mol. Its IUPAC name is 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
PubChem CID104546565
Molecular FormulaC14H16BrClO
Molecular Weight315.64 g/mol
Exact Mass314.01
IUPAC Name3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
SMILESCOc1ccc(Cl)cc1C(Br)C1CC2CC2C1
InChIInChI=1S/C14H16BrClO/c1-17-13-3-2-11(16)7-12(13)14(15)10-5-8-4-9(8)6-10/h2-3,7-10,14H,4-6H2,1H3
InChIKeyZQSVOYKATMXHES-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 54.83
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

2-[bromo(cyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 104546446
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
2-[bromo-(2-methylcyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 107182621
2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
CID 104546471
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 104546339
3-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 116937310
3-[bromo-(5-chloro-2-methoxyphenyl)methyl]-2,4,5-trimethyloxolane
CID 104546511
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
2-bromo-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 116863294
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
(5-chloro-2-methoxyphenyl)-(2-methylcyclopropyl)methanol
CID 65420387
(5-chloro-2-methoxyphenyl)-cyclooctylmethanol
CID 80603904

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
The IUPAC name of 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane (CID 104546565) is 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
The canonical SMILES for 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane is COc1ccc(Cl)cc1C(Br)C1CC2CC2C1.
What is the InChIKey of 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
The InChIKey is ZQSVOYKATMXHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO/c1-17-13-3-2-11(16)7-12(13)14(15)10-5-8-4-9(8)6-10/h2-3,7-10,14H,4-6H2,1H3.
What are the key properties of 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane has a molecular weight of 315.64 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane is sourced from PubChem (CID 104546565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).