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

C14H15BrFNO2 — CID 79702103

IUPAC7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H15BrFNO2/c15-9-3-8(4-10(16)5-9)7-17-11-1-2-13(17)12(6-11)14(18)19/h3-5,11-13H,1-2,6-7H2,(H,18,19)
InChIKeyJYUGELMWKYTSEE-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.03
Rot. Bonds3

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

7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79702103) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79702103
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2Cc1cc(F)cc(Br)c1
InChIInChI=1S/C14H15BrFNO2/c15-9-3-8(4-10(16)5-9)7-17-11-1-2-13(17)12(6-11)14(18)19/h3-5,11-13H,1-2,6-7H2,(H,18,19)
InChIKeyJYUGELMWKYTSEE-UHFFFAOYSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79702103) is 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2Cc1cc(F)cc(Br)c1.
What is the InChIKey of 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JYUGELMWKYTSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c15-9-3-8(4-10(16)5-9)7-17-11-1-2-13(17)12(6-11)14(18)19/h3-5,11-13H,1-2,6-7H2,(H,18,19).
What are the key properties of 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 328.18 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-5-fluorophenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79702103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).