2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane

C14H14BrF3 — CID 63438557

IUPAC2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
SMILESFc1cc(F)c(C(Br)C2CC3CCC2C3)c(F)c1
InChIInChI=1S/C14H14BrF3/c15-14(10-4-7-1-2-8(10)3-7)13-11(17)5-9(16)6-12(13)18/h5-8,10,14H,1-4H2
InChIKeyCUAYLGSQLBCHAE-UHFFFAOYSA-N
MW319.16 g/mol
LogP4.98
Rot. Bonds2

About 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane

2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 63438557) has the molecular formula C14H14BrF3 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID63438557
Molecular FormulaC14H14BrF3
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Name2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
SMILESFc1cc(F)c(C(Br)C2CC3CCC2C3)c(F)c1
InChIInChI=1S/C14H14BrF3/c15-14(10-4-7-1-2-8(10)3-7)13-11(17)5-9(16)6-12(13)18/h5-8,10,14H,1-4H2
InChIKeyCUAYLGSQLBCHAE-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane (CID 63438557) is 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane is Fc1cc(F)c(C(Br)C2CC3CCC2C3)c(F)c1.
What is the InChIKey of 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is CUAYLGSQLBCHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3/c15-14(10-4-7-1-2-8(10)3-7)13-11(17)5-9(16)6-12(13)18/h5-8,10,14H,1-4H2.
What are the key properties of 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 319.16 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63438557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).