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

C12H8BrF5O — CID 113336755

IUPAC2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
SMILESO=C(C(Br)Cc1c(F)c(F)c(F)c(F)c1F)C1CC1
InChIInChI=1S/C12H8BrF5O/c13-6(12(19)4-1-2-4)3-5-7(14)9(16)11(18)10(17)8(5)15/h4,6H,1-3H2
InChIKeyBEDOWGFKILNWDC-UHFFFAOYSA-N
MW343.09 g/mol
LogP3.67
Rot. Bonds4

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

2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one (PubChem CID 113336755) has the molecular formula C12H8BrF5O and a molecular weight of 343.09 g/mol. Its IUPAC name is 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
PubChem CID113336755
Molecular FormulaC12H8BrF5O
Molecular Weight343.09 g/mol
Exact Mass341.97
IUPAC Name2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
SMILESO=C(C(Br)Cc1c(F)c(F)c(F)c(F)c1F)C1CC1
InChIInChI=1S/C12H8BrF5O/c13-6(12(19)4-1-2-4)3-5-7(14)9(16)11(18)10(17)8(5)15/h4,6H,1-3H2
InChIKeyBEDOWGFKILNWDC-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.09
LogP ≤ 53.67
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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Related Compounds

2-bromo-3-(2-bromo-4,6-difluorophenyl)-1-cyclopropylpropan-1-one
CID 62395713
2-bromo-3-(4-bromo-3-fluorophenyl)-1-cyclopropylpropan-1-one
CID 65436242
2-bromo-3-(2-chloro-4-fluorophenyl)-1-cyclopropylpropan-1-one
CID 62394988
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
2-bromo-3-cyclohexyl-1-cyclopropylpropan-1-one
CID 86710020
2-bromo-3-(2-bromo-4-chlorophenyl)-1-cyclopropylpropan-1-one
CID 81274630
2-bromo-3-(2-chloro-5-methylphenyl)-1-cyclopropylpropan-1-one
CID 107627439
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
3-(1,3-benzothiazol-6-yl)-2-bromo-1-cyclopropylpropan-1-one
CID 107801506
2-(methylamino)-1-(2,3,4,5,6-pentafluorophenyl)pentan-3-one
CID 123963146
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
methyl (2S)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 101254034

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The IUPAC name of 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one (CID 113336755) is 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one is O=C(C(Br)Cc1c(F)c(F)c(F)c(F)c1F)C1CC1.
What is the InChIKey of 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
The InChIKey is BEDOWGFKILNWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF5O/c13-6(12(19)4-1-2-4)3-5-7(14)9(16)11(18)10(17)8(5)15/h4,6H,1-3H2.
What are the key properties of 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one?
2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one has a molecular weight of 343.09 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclopropyl-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one is sourced from PubChem (CID 113336755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).