2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H14BrFO3 — CID 79711558

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)cc(Br)c2)CC2CCC1O2
InChIInChI=1S/C14H14BrFO3/c15-9-3-8(4-10(16)5-9)6-14(13(17)18)7-11-1-2-12(14)19-11/h3-5,11-12H,1-2,6-7H2,(H,17,18)
InChIKeyNVVRUYXJHQFDPN-UHFFFAOYSA-N
MW329.17 g/mol
LogP3.15
Rot. Bonds3

About 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79711558) has the molecular formula C14H14BrFO3 and a molecular weight of 329.17 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79711558
Molecular FormulaC14H14BrFO3
Molecular Weight329.17 g/mol
Exact Mass328.01
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1(Cc2cc(F)cc(Br)c2)CC2CCC1O2
InChIInChI=1S/C14H14BrFO3/c15-9-3-8(4-10(16)5-9)6-14(13(17)18)7-11-1-2-12(14)19-11/h3-5,11-12H,1-2,6-7H2,(H,17,18)
InChIKeyNVVRUYXJHQFDPN-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79711558) is 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1(Cc2cc(F)cc(Br)c2)CC2CCC1O2.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is NVVRUYXJHQFDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO3/c15-9-3-8(4-10(16)5-9)6-14(13(17)18)7-11-1-2-12(14)19-11/h3-5,11-12H,1-2,6-7H2,(H,17,18).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 329.17 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79711558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).