3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one

C16H6Br2F6O — CID 178176795

IUPAC3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one
SMILESO=C1c2ccc(Br)cc2C(C(F)(F)F)(C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C16H6Br2F6O/c17-7-1-3-9-11(5-7)14(15(19,20)21,16(22,23)24)12-6-8(18)2-4-10(12)13(9)25/h1-6H
InChIKeyBXPLXKZCRITWEU-UHFFFAOYSA-N
MW488.02 g/mol
LogP6.17
Rot. Bonds

About 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one

3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one (PubChem CID 178176795) has the molecular formula C16H6Br2F6O and a molecular weight of 488.02 g/mol. Its IUPAC name is 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one.

Molecular Properties

Compound Name3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one
PubChem CID178176795
Molecular FormulaC16H6Br2F6O
Molecular Weight488.02 g/mol
Exact Mass485.87
IUPAC Name3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one
SMILESO=C1c2ccc(Br)cc2C(C(F)(F)F)(C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C16H6Br2F6O/c17-7-1-3-9-11(5-7)14(15(19,20)21,16(22,23)24)12-6-8(18)2-4-10(12)13(9)25/h1-6H
InChIKeyBXPLXKZCRITWEU-UHFFFAOYSA-N
XLogP6.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.02
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,6-bis(4-bromophenyl)-10,10-dimethylanthracen-9-one
CID 142288098
2,7-dibromo-9-chloro-9-(2,7-dibromo-9-chlorofluoren-9-yl)fluorene
CID 101407207
2,7-dibromophenanthrene-9,10-dione
CID 159425513
2-bromo-9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluorene
CID 59512956
2,8-diiodo-6,6,12,12-tetrakis(trifluoromethyl)indeno[1,2-b]fluorene
CID 101408260
3,6-dibromo-9-(2,5-dimethylphenyl)-10,10-bis(trifluoromethyl)anthracen-9-ol
CID 178176785
3,6-dibromo-9H-fluorene;3,6-dibromofluoren-9-one;methane
CID 161169135
3,3,5-tribromo-2H-inden-1-one
CID 164519689
(2'R,4R)-6-bromo-2'-fluorospiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
CID 163371155
2-bromotetracene-5,12-dione
CID 15745128
[(7-bromo-9,9-difluorofluoren-2-yl)-difluoromethyl]phosphonic acid
CID 177375813
4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 164680283

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one?
The IUPAC name of 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one (CID 178176795) is 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one.
What is the SMILES notation for 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one?
The canonical SMILES for 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one is O=C1c2ccc(Br)cc2C(C(F)(F)F)(C(F)(F)F)c2cc(Br)ccc21.
What is the InChIKey of 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one?
The InChIKey is BXPLXKZCRITWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2F6O/c17-7-1-3-9-11(5-7)14(15(19,20)21,16(22,23)24)12-6-8(18)2-4-10(12)13(9)25/h1-6H.
What are the key properties of 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one?
3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one has a molecular weight of 488.02 g/mol, XLogP of 6.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-10,10-bis(trifluoromethyl)anthracen-9-one is sourced from PubChem (CID 178176795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).