2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane

C14H14BrF3 — CID 103304222

IUPAC2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
SMILESFc1cc(F)c(C(Br)C2CC3CCC2C3)cc1F
InChIInChI=1S/C14H14BrF3/c15-14(9-4-7-1-2-8(9)3-7)10-5-12(17)13(18)6-11(10)16/h5-9,14H,1-4H2
InChIKeyYTWNYGALNHXRHV-UHFFFAOYSA-N
MW319.16 g/mol
LogP4.98
Rot. Bonds2

About 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane

2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 103304222) has the molecular formula C14H14BrF3 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID103304222
Molecular FormulaC14H14BrF3
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Name2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
SMILESFc1cc(F)c(C(Br)C2CC3CCC2C3)cc1F
InChIInChI=1S/C14H14BrF3/c15-14(9-4-7-1-2-8(9)3-7)10-5-12(17)13(18)6-11(10)16/h5-9,14H,1-4H2
InChIKeyYTWNYGALNHXRHV-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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(2,4,6-trifluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 63438557
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
2-[2-chloro-2-(2,4,5-trifluorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 103304047
2-bicyclo[2.2.1]heptanyl-(4-bromo-5-chloro-2-fluorophenyl)methanamine
CID 105398582
2-(dibromomethyl)bicyclo[2.2.1]heptane
CID 68736675
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63438798
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-1-(2,4,5-trifluorophenyl)ethanamine
CID 103302763
2-[bromo-(2,4,5-trifluorophenyl)methyl]oxane
CID 103304168
2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene
CID 63443862
7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437502

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane (CID 103304222) is 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane is Fc1cc(F)c(C(Br)C2CC3CCC2C3)cc1F.
What is the InChIKey of 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is YTWNYGALNHXRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3/c15-14(9-4-7-1-2-8(9)3-7)10-5-12(17)13(18)6-11(10)16/h5-9,14H,1-4H2.
What are the key properties of 2-[bromo-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane?
2-[bromo-(2,4,5-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-(2,4,5-trifluorophenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 103304222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).