3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane

C14H15Br2FO — CID 103396537

IUPAC3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
SMILESCOc1cc(F)c(Br)cc1C(Br)C1CC2CC2C1
InChIInChI=1S/C14H15Br2FO/c1-18-13-6-12(17)11(15)5-10(13)14(16)9-3-7-2-8(7)4-9/h5-9,14H,2-4H2,1H3
InChIKeyJTNJHICCRBRCHN-UHFFFAOYSA-N
MW378.08 g/mol
LogP5.08
Rot. Bonds3

About 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane

3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane (PubChem CID 103396537) has the molecular formula C14H15Br2FO and a molecular weight of 378.08 g/mol. Its IUPAC name is 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
PubChem CID103396537
Molecular FormulaC14H15Br2FO
Molecular Weight378.08 g/mol
Exact Mass375.95
IUPAC Name3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
SMILESCOc1cc(F)c(Br)cc1C(Br)C1CC2CC2C1
InChIInChI=1S/C14H15Br2FO/c1-18-13-6-12(17)11(15)5-10(13)14(16)9-3-7-2-8(7)4-9/h5-9,14H,2-4H2,1H3
InChIKeyJTNJHICCRBRCHN-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.08
LogP ≤ 55.08
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

1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
CID 103396456
3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
CID 104546565
1-bromo-5-[chloro(cyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396342
1-bromo-5-(1-bromo-2-ethylbutyl)-2-fluoro-4-methoxybenzene
CID 103396544
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-cyclopropylethanamine
CID 103394387
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 103396536
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanamine
CID 103394465
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
(5-bromo-4-fluoro-2-methoxyphenyl)-(3,5-dichlorophenyl)methanamine
CID 103394434
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107001449

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
The IUPAC name of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane (CID 103396537) is 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
The canonical SMILES for 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane is COc1cc(F)c(Br)cc1C(Br)C1CC2CC2C1.
What is the InChIKey of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
The InChIKey is JTNJHICCRBRCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2FO/c1-18-13-6-12(17)11(15)5-10(13)14(16)9-3-7-2-8(7)4-9/h5-9,14H,2-4H2,1H3.
What are the key properties of 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane?
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane has a molecular weight of 378.08 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane is sourced from PubChem (CID 103396537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).