2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane

C15H17BrClFO — CID 103396366

IUPAC2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(Br)cc1C(Cl)C1CC2CCC1C2
InChIInChI=1S/C15H17BrClFO/c1-19-14-7-13(18)12(16)6-11(14)15(17)10-5-8-2-3-9(10)4-8/h6-10,15H,2-5H2,1H3
InChIKeyAFXQGLXRPIJLEM-UHFFFAOYSA-N
MW347.66 g/mol
LogP5.31
Rot. Bonds3

About 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane

2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane (PubChem CID 103396366) has the molecular formula C15H17BrClFO and a molecular weight of 347.66 g/mol. Its IUPAC name is 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
PubChem CID103396366
Molecular FormulaC15H17BrClFO
Molecular Weight347.66 g/mol
Exact Mass346.01
IUPAC Name2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
SMILESCOc1cc(F)c(Br)cc1C(Cl)C1CC2CCC1C2
InChIInChI=1S/C15H17BrClFO/c1-19-14-7-13(18)12(16)6-11(14)15(17)10-5-8-2-3-9(10)4-8/h6-10,15H,2-5H2,1H3
InChIKeyAFXQGLXRPIJLEM-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.66
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
1-bromo-5-[chloro(cyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396342
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylethanamine
CID 103394668
1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
CID 103396537
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-methylcyclopentyl)methanamine
CID 107178298
2-[2-chloro-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63447906
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173
2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
CID 105398582
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 103396318

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane (CID 103396366) is 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane is COc1cc(F)c(Br)cc1C(Cl)C1CC2CCC1C2.
What is the InChIKey of 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane?
The InChIKey is AFXQGLXRPIJLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClFO/c1-19-14-7-13(18)12(16)6-11(14)15(17)10-5-8-2-3-9(10)4-8/h6-10,15H,2-5H2,1H3.
What are the key properties of 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane?
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane has a molecular weight of 347.66 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 103396366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).