2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane

C16H20BrFO — CID 63443197

IUPAC2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C(Br)CC2CC3CCC2C3)c(F)c1
InChIInChI=1S/C16H20BrFO/c1-19-13-4-5-14(16(18)9-13)15(17)8-12-7-10-2-3-11(12)6-10/h4-5,9-12,15H,2-3,6-8H2,1H3
InChIKeyDIAKNUAQDVGYEY-UHFFFAOYSA-N
MW327.24 g/mol
LogP5.10
Rot. Bonds4

About 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 63443197) has the molecular formula C16H20BrFO and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID63443197
Molecular FormulaC16H20BrFO
Molecular Weight327.24 g/mol
Exact Mass326.07
IUPAC Name2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C(Br)CC2CC3CCC2C3)c(F)c1
InChIInChI=1S/C16H20BrFO/c1-19-13-4-5-14(16(18)9-13)15(17)8-12-7-10-2-3-11(12)6-10/h4-5,9-12,15H,2-3,6-8H2,1H3
InChIKeyDIAKNUAQDVGYEY-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.24
LogP ≤ 55.10
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-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198185
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dimethoxyphenyl)ethanol
CID 61087143
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-difluoro-4-methoxyphenyl)ethanol
CID 61099271
2-[2-chloro-2-(2,6-difluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63427554
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198191
2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444757
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
CID 65158223
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 103394668
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-bromo-5-methoxyphenyl)-N-ethylethanamine
CID 105167818
2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 115484866
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115821259

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane (CID 63443197) is 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane is COc1ccc(C(Br)CC2CC3CCC2C3)c(F)c1.
What is the InChIKey of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is DIAKNUAQDVGYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO/c1-19-13-4-5-14(16(18)9-13)15(17)8-12-7-10-2-3-11(12)6-10/h4-5,9-12,15H,2-3,6-8H2,1H3.
What are the key properties of 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 327.24 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63443197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).