2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one

C17H12Br4F2O — CID 174940474

IUPAC2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one
SMILESO=C(C(Br)(Br)Cc1ccc(F)cc1)C(Br)(Br)Cc1ccc(F)cc1
InChIInChI=1S/C17H12Br4F2O/c18-16(19,9-11-1-5-13(22)6-2-11)15(24)17(20,21)10-12-3-7-14(23)8-4-12/h1-8H,9-10H2
InChIKeyHHQZWHDKVPVKFP-UHFFFAOYSA-N
MW589.89 g/mol
LogP6.29
Rot. Bonds6

About 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one

2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one (PubChem CID 174940474) has the molecular formula C17H12Br4F2O and a molecular weight of 589.89 g/mol. Its IUPAC name is 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one.

Molecular Properties

Compound Name2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one
PubChem CID174940474
Molecular FormulaC17H12Br4F2O
Molecular Weight589.89 g/mol
Exact Mass585.76
IUPAC Name2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one
SMILESO=C(C(Br)(Br)Cc1ccc(F)cc1)C(Br)(Br)Cc1ccc(F)cc1
InChIInChI=1S/C17H12Br4F2O/c18-16(19,9-11-1-5-13(22)6-2-11)15(24)17(20,21)10-12-3-7-14(23)8-4-12/h1-8H,9-10H2
InChIKeyHHQZWHDKVPVKFP-UHFFFAOYSA-N
XLogP6.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.89
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibromo-2-(4-fluorophenyl)ethanesulfinic acid
CID 66788900
3-[(4-fluorophenyl)methyl]pentan-3-ol
CID 60797567
3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 114834276
3-bromo-4-(4-fluorophenyl)butan-2-one
CID 62395510
2-ethyl-2-[(4-fluorophenyl)methyl]hexanoic acid
CID 62738535
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
4,4-difluoro-5-(4-fluorophenyl)pentanamide
CID 67372008
1-fluoro-4-(2,2,3,3,3-pentafluoropropyl)benzene
CID 139245533
1-(4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 58481762
3-(4-fluorophenyl)-2,2-dimethylpropanal
CID 12814764
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
4-bromo-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]benzamide
CID 11291032

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one?
The IUPAC name of 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one (CID 174940474) is 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one.
What is the SMILES notation for 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one?
The canonical SMILES for 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one is O=C(C(Br)(Br)Cc1ccc(F)cc1)C(Br)(Br)Cc1ccc(F)cc1.
What is the InChIKey of 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one?
The InChIKey is HHQZWHDKVPVKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br4F2O/c18-16(19,9-11-1-5-13(22)6-2-11)15(24)17(20,21)10-12-3-7-14(23)8-4-12/h1-8H,9-10H2.
What are the key properties of 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one?
2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one has a molecular weight of 589.89 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetrabromo-1,5-bis(4-fluorophenyl)pentan-3-one is sourced from PubChem (CID 174940474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).