3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

C83H64BrF18N21O8 — CID 158972204

About 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine (PubChem CID 158972204) has the molecular formula C83H64BrF18N21O8 and a molecular weight of 1905.43 g/mol. Its IUPAC name is 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine.

Molecular Properties

• Compound Name: 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
• PubChem CID: 158972204
• Molecular Formula: C83H64BrF18N21O8
• Molecular Weight: 1905.43 g/mol
• Exact Mass: 1903.41
• IUPAC Name: 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
• SMILES: FC(F)(F)c1cn2c(n1)CNCC2.FC(F)(F)c1cn2ccncc2n1.Nc1cnccn1.O=C(CBr)C(F)(F)F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cc(C(F)(F)F)nc2C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cc(C(F)(F)F)nc2C1
• InChI: InChI=1S/2C23H17F4N5O2.C16H11FN2O3.C7H8F3N3.C7H4F3N3.C4H5N3.C3H2BrF3O/c2*24-17-6-5-13(10-18-14-3-1-2-4-15(14)21(33)30-29-18)9-16(17)22(34)32-8-7-31-11-19(23(25,26)27)28-20(31)12-32;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*8-7(9,10)5-4-13-2-1-11-3-6(13)12-5;5-4-3-6-1-2-7-4;4-1-2(8)3(5,6)7/h2*1-6,9,11H,7-8,10,12H2,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);4,11H,1-3H2;1-4H;1-3H,(H2,5,7);1H2
• InChIKey: JNYLGDZLQYGPSB-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 379.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.43
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?

The IUPAC name of 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine (CID 158972204) is 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine.

What is the SMILES notation for 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?

The canonical SMILES for 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine is FC(F)(F)c1cn2c(n1)CNCC2.FC(F)(F)c1cn2ccncc2n1.Nc1cnccn1.O=C(CBr)C(F)(F)F.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cc(C(F)(F)F)nc2C1.O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2cc(C(F)(F)F)nc2C1.

What is the InChIKey of 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?

The InChIKey is JNYLGDZLQYGPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17F4N5O2.C16H11FN2O3.C7H8F3N3.C7H4F3N3.C4H5N3.C3H2BrF3O/c2*24-17-6-5-13(10-18-14-3-1-2-4-15(14)21(33)30-29-18)9-16(17)22(34)32-8-7-31-11-19(23(25,26)27)28-20(31)12-32;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;2*8-7(9,10)5-4-13-2-1-11-3-6(13)12-5;5-4-3-6-1-2-7-4;4-1-2(8)3(5,6)7/h2*1-6,9,11H,7-8,10,12H2,(H,30,33);1-7H,8H2,(H,19,20)(H,21,22);4,11H,1-3H2;1-4H;1-3H,(H2,5,7);1H2.

What are the key properties of 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?

3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine has a molecular weight of 1905.43 g/mol, XLogP of 13.72, 10 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1,1,1-trifluoropropan-2-one;2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;bis(4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one);pyrazin-2-amine;2-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine is sourced from PubChem (CID 158972204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).