4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one

C10H6BrF5O — CID 146007732

IUPAC4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one
SMILESO=C(CCCBr)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6BrF5O/c11-3-1-2-4(17)5-6(12)8(14)10(16)9(15)7(5)13/h1-3H2
InChIKeyBNFNHMSXAAKGLJ-UHFFFAOYSA-N
MW317.05 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one

4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one (PubChem CID 146007732) has the molecular formula C10H6BrF5O and a molecular weight of 317.05 g/mol. Its IUPAC name is 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one
PubChem CID146007732
Molecular FormulaC10H6BrF5O
Molecular Weight317.05 g/mol
Exact Mass315.95
IUPAC Name4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one
SMILESO=C(CCCBr)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H6BrF5O/c11-3-1-2-4(17)5-6(12)8(14)10(16)9(15)7(5)13/h1-3H2
InChIKeyBNFNHMSXAAKGLJ-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.05
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one?
The IUPAC name of 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one (CID 146007732) is 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one.
What is the SMILES notation for 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one?
The canonical SMILES for 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one is O=C(CCCBr)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one?
The InChIKey is BNFNHMSXAAKGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O/c11-3-1-2-4(17)5-6(12)8(14)10(16)9(15)7(5)13/h1-3H2.
What are the key properties of 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one?
4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one has a molecular weight of 317.05 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,3,4,5,6-pentafluorophenyl)butan-1-one is sourced from PubChem (CID 146007732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).