1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one

C19H12Br2F8O — CID 151614865

IUPAC1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one
SMILESO=C(C(CBr)c1cccc(C(F)(F)F)c1F)C(CBr)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H12Br2F8O/c20-7-11(9-3-1-5-13(15(9)22)18(24,25)26)17(30)12(8-21)10-4-2-6-14(16(10)23)19(27,28)29/h1-6,11-12H,7-8H2
InChIKeyQNGUYIHVCNMNFI-UHFFFAOYSA-N
MW568.10 g/mol
LogP7.23
Rot. Bonds6

About 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one

1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 151614865) has the molecular formula C19H12Br2F8O and a molecular weight of 568.10 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID151614865
Molecular FormulaC19H12Br2F8O
Molecular Weight568.10 g/mol
Exact Mass565.91
IUPAC Name1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one
SMILESO=C(C(CBr)c1cccc(C(F)(F)F)c1F)C(CBr)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C19H12Br2F8O/c20-7-11(9-3-1-5-13(15(9)22)18(24,25)26)17(30)12(8-21)10-4-2-6-14(16(10)23)19(27,28)29/h1-6,11-12H,7-8H2
InChIKeyQNGUYIHVCNMNFI-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 57.23
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-(dibromomethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 175976807
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
1-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene;hydrofluoride
CID 174776412
ethyl (3S)-3-amino-2-fluoro-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171249008
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 118021056
(S)-[2-fluoro-3-(trifluoromethyl)phenyl]-phenylmethanol
CID 162539234
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]propan-2-ol
CID 131342420
1,5-dibromo-2,4-bis[3-phenyl-2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174489086
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874618
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084
(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171227402

Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one (CID 151614865) is 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one is O=C(C(CBr)c1cccc(C(F)(F)F)c1F)C(CBr)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is QNGUYIHVCNMNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2F8O/c20-7-11(9-3-1-5-13(15(9)22)18(24,25)26)17(30)12(8-21)10-4-2-6-14(16(10)23)19(27,28)29/h1-6,11-12H,7-8H2.
What are the key properties of 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one?
1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 568.10 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis[2-fluoro-3-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 151614865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).