bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane

C23H16BrF9O4 — CID 159656585

IUPACbis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
SMILESC.FC(F)(F)Oc1cccc(Br)c1.O=C(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H8F6O3.C7H4BrF3O.CH4/c16-14(17,18)23-11-5-1-3-9(7-11)13(22)10-4-2-6-12(8-10)24-15(19,20)21;8-5-2-1-3-6(4-5)12-7(9,10)11;/h1-8H;1-4H;1H4
InChIKeyMSGJABBAVBAJFH-UHFFFAOYSA-N
MW607.26 g/mol
LogP8.70
Rot. Bonds5

About bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane

bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane (PubChem CID 159656585) has the molecular formula C23H16BrF9O4 and a molecular weight of 607.26 g/mol. Its IUPAC name is bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane.

Molecular Properties

Compound Namebis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
PubChem CID159656585
Molecular FormulaC23H16BrF9O4
Molecular Weight607.26 g/mol
Exact Mass606.01
IUPAC Namebis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane
SMILESC.FC(F)(F)Oc1cccc(Br)c1.O=C(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H8F6O3.C7H4BrF3O.CH4/c16-14(17,18)23-11-5-1-3-9(7-11)13(22)10-4-2-6-12(8-10)24-15(19,20)21;8-5-2-1-3-6(4-5)12-7(9,10)11;/h1-8H;1-4H;1H4
InChIKeyMSGJABBAVBAJFH-UHFFFAOYSA-N
XLogP8.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.26
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3-bromophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116582102
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
(4-aminophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116548826
(2-bromo-6-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114885417
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
(4,5-dibromothiophen-2-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 114971371
(3-amino-4-chlorophenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116552314
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
2-(3-bromophenoxy)-2,2-difluoroacetate
CID 162451073
(3-bromophenyl)-(3-phosphorosooxyphenyl)methanone
CID 126610776

Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane?
The IUPAC name of bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane (CID 159656585) is bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane.
What is the SMILES notation for bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane?
The canonical SMILES for bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane is C.FC(F)(F)Oc1cccc(Br)c1.O=C(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane?
The InChIKey is MSGJABBAVBAJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O3.C7H4BrF3O.CH4/c16-14(17,18)23-11-5-1-3-9(7-11)13(22)10-4-2-6-12(8-10)24-15(19,20)21;8-5-2-1-3-6(4-5)12-7(9,10)11;/h1-8H;1-4H;1H4.
What are the key properties of bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane?
bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane has a molecular weight of 607.26 g/mol, XLogP of 8.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethoxy)phenyl]methanone;1-bromo-3-(trifluoromethoxy)benzene;methane is sourced from PubChem (CID 159656585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).