1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one

C39H28Br2F8N6O5 — CID 158756605

IUPAC1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1)C(=O)C(C)(F)F.CCC(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15BrF5N3O3.C18H13BrF3N3O2/c1-11(19(32)20(2,23)24)18(31)15-8-5-13(22)9-16(15)30-17(10-28-29-30)12-3-6-14(7-4-12)33-21(25,26)27;1-2-17(26)14-8-5-12(19)9-15(14)25-16(10-23-24-25)11-3-6-13(7-4-11)27-18(20,21)22/h3-11H,1-2H3;3-10H,2H2,1H3
InChIKeyIODPVNHKRFXMPF-UHFFFAOYSA-N
MW972.48 g/mol
LogP10.83
Rot. Bonds12

About 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one

1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one (PubChem CID 158756605) has the molecular formula C39H28Br2F8N6O5 and a molecular weight of 972.48 g/mol. Its IUPAC name is 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one
PubChem CID158756605
Molecular FormulaC39H28Br2F8N6O5
Molecular Weight972.48 g/mol
Exact Mass970.04
IUPAC Name1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one
SMILESCC(C(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1)C(=O)C(C)(F)F.CCC(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H15BrF5N3O3.C18H13BrF3N3O2/c1-11(19(32)20(2,23)24)18(31)15-8-5-13(22)9-16(15)30-17(10-28-29-30)12-3-6-14(7-4-12)33-21(25,26)27;1-2-17(26)14-8-5-12(19)9-15(14)25-16(10-23-24-25)11-3-6-13(7-4-11)27-18(20,21)22/h3-11H,1-2H3;3-10H,2H2,1H3
InChIKeyIODPVNHKRFXMPF-UHFFFAOYSA-N
XLogP10.83
TPSA131.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.48
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one with MolForge

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Related Compounds

methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
CID 90461058
4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid
CID 174857467
1-[2-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134620299
1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
1-[4-bromo-2-[(trifluoromethoxyamino)diazenyl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione
CID 138527009
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
2-ethylsulfinyl-1-[1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-2-yl]propan-1-one
CID 139333873
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 122627760
3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one
CID 148579770
2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 122599615

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one (CID 158756605) is 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one is CC(C(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1)C(=O)C(C)(F)F.CCC(=O)c1ccc(Br)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one?
The InChIKey is IODPVNHKRFXMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF5N3O3.C18H13BrF3N3O2/c1-11(19(32)20(2,23)24)18(31)15-8-5-13(22)9-16(15)30-17(10-28-29-30)12-3-6-14(7-4-12)33-21(25,26)27;1-2-17(26)14-8-5-12(19)9-15(14)25-16(10-23-24-25)11-3-6-13(7-4-11)27-18(20,21)22/h3-11H,1-2H3;3-10H,2H2,1H3.
What are the key properties of 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one?
1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one has a molecular weight of 972.48 g/mol, XLogP of 10.83, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 158756605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).