2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone

C14H13BrF2O — CID 114245834

IUPAC2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1Br)C1CC2CCC1C2
InChIInChI=1S/C14H13BrF2O/c15-12-9(3-4-11(16)13(12)17)14(18)10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2
InChIKeyXJIOBXCMYZKOIS-UHFFFAOYSA-N
MW315.16 g/mol
LogP4.35
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone

2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone (PubChem CID 114245834) has the molecular formula C14H13BrF2O and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
PubChem CID114245834
Molecular FormulaC14H13BrF2O
Molecular Weight315.16 g/mol
Exact Mass314.01
IUPAC Name2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1Br)C1CC2CCC1C2
InChIInChI=1S/C14H13BrF2O/c15-12-9(3-4-11(16)13(12)17)14(18)10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2
InChIKeyXJIOBXCMYZKOIS-UHFFFAOYSA-N
XLogP4.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone (CID 114245834) is 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1Br)C1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone?
The InChIKey is XJIOBXCMYZKOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2O/c15-12-9(3-4-11(16)13(12)17)14(18)10-6-7-1-2-8(10)5-7/h3-4,7-8,10H,1-2,5-6H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone?
2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone has a molecular weight of 315.16 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone is sourced from PubChem (CID 114245834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).