1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride

C112H124Br2ClF25I2N12O9 — CID 172972149

About 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride

1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride (PubChem CID 172972149) has the molecular formula C112H124Br2ClF25I2N12O9 and a molecular weight of 2706.32 g/mol. Its IUPAC name is 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride.

Molecular Properties

• Compound Name: 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride
• PubChem CID: 172972149
• Molecular Formula: C112H124Br2ClF25I2N12O9
• Molecular Weight: 2706.32 g/mol
• Exact Mass: 2702.54
• IUPAC Name: 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride
• SMILES: C/C(CBr)=N\O.C1=Cc2ccccc2C1.CC(=O)CBr.CC(C)(F)CN1C(c2c(F)cc(I)cc2F)c2[nH]c3ccccc3c2CC1C(F)(F)F.CC(C)(F)CN1C(c2c(F)cc(OCCO)cc2F)c2[nH]c3ccccc3c2CC1C(F)(F)F.CC(C)(F)CNC(Cc1c[nH]c2ccccc12)C(F)(F)F.CCC(C)(C)F.Cl.NC(Cc1c[nH]c2ccccc12)C(F)(F)F.NO.O/N=C(/Cc1c[nH]c2ccccc12)C(F)(F)F.O=Cc1c(F)cc(I)cc1F.OCCO
• InChI: InChI=1S/C24H24F6N2O2.C22H19F6IN2.C15H18F4N2.C11H9F3N2O.C11H11F3N2.C9H8.C7H3F2IO.C5H11F.C3H6BrNO.C3H5BrO.C2H6O2.ClH.H3NO/c1-23(2,27)12-32-19(24(28,29)30)11-15-14-5-3-4-6-18(14)31-21(15)22(32)20-16(25)9-13(10-17(20)26)34-8-7-33;1-21(2,25)10-31-17(22(26,27)28)9-13-12-5-3-4-6-16(12)30-19(13)20(31)18-14(23)7-11(29)8-15(18)24;1-14(2,16)9-21-13(15(17,18)19)7-10-8-20-12-6-4-3-5-11(10)12;12-11(13,14)10(16-17)5-7-6-15-9-4-2-1-3-8(7)9;12-11(13,14)10(15)5-7-6-16-9-4-2-1-3-8(7)9;1-2-5-9-7-3-6-8(9)4-1;8-6-1-4(10)2-7(9)5(6)3-11;1-4-5(2,3)6;1-3(2-4)5-6;1-3(5)2-4;3-1-2-4;;1-2/h3-6,9-10,19,22,31,33H,7-8,11-12H2,1-2H3;3-8,17,20,30H,9-10H2,1-2H3;3-6,8,13,20-21H,7,9H2,1-2H3;1-4,6,15,17H,5H2;1-4,6,10,16H,5,15H2;1-6H,7H2;1-3H;4H2,1-3H3;6H,2H2,1H3;2H2,1H3;3-4H,1-2H2;1H;2H,1H2/b;;;16-10-;;;;;5-3+
• InChIKey: NLYPSJPGRMKKOK-BUSHCFGZSA-N
• XLogP: 29.51
• TPSA: 338.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2706.32
LogP ≤ 5	29.51
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride?

The IUPAC name of 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride (CID 172972149) is 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride.

What is the SMILES notation for 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride?

The canonical SMILES for 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride is C/C(CBr)=N\O.C1=Cc2ccccc2C1.CC(=O)CBr.CC(C)(F)CN1C(c2c(F)cc(I)cc2F)c2[nH]c3ccccc3c2CC1C(F)(F)F.CC(C)(F)CN1C(c2c(F)cc(OCCO)cc2F)c2[nH]c3ccccc3c2CC1C(F)(F)F.CC(C)(F)CNC(Cc1c[nH]c2ccccc12)C(F)(F)F.CCC(C)(C)F.Cl.NC(Cc1c[nH]c2ccccc12)C(F)(F)F.NO.O/N=C(/Cc1c[nH]c2ccccc12)C(F)(F)F.O=Cc1c(F)cc(I)cc1F.OCCO.

What is the InChIKey of 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride?

The InChIKey is NLYPSJPGRMKKOK-BUSHCFGZSA-N. The full InChI is InChI=1S/C24H24F6N2O2.C22H19F6IN2.C15H18F4N2.C11H9F3N2O.C11H11F3N2.C9H8.C7H3F2IO.C5H11F.C3H6BrNO.C3H5BrO.C2H6O2.ClH.H3NO/c1-23(2,27)12-32-19(24(28,29)30)11-15-14-5-3-4-6-18(14)31-21(15)22(32)20-16(25)9-13(10-17(20)26)34-8-7-33;1-21(2,25)10-31-17(22(26,27)28)9-13-12-5-3-4-6-16(12)30-19(13)20(31)18-14(23)7-11(29)8-15(18)24;1-14(2,16)9-21-13(15(17,18)19)7-10-8-20-12-6-4-3-5-11(10)12;12-11(13,14)10(16-17)5-7-6-15-9-4-2-1-3-8(7)9;12-11(13,14)10(15)5-7-6-16-9-4-2-1-3-8(7)9;1-2-5-9-7-3-6-8(9)4-1;8-6-1-4(10)2-7(9)5(6)3-11;1-4-5(2,3)6;1-3(2-4)5-6;1-3(5)2-4;3-1-2-4;;1-2/h3-6,9-10,19,22,31,33H,7-8,11-12H2,1-2H3;3-8,17,20,30H,9-10H2,1-2H3;3-6,8,13,20-21H,7,9H2,1-2H3;1-4,6,15,17H,5H2;1-4,6,10,16H,5,15H2;1-6H,7H2;1-3H;4H2,1-3H3;6H,2H2,1H3;2H2,1H3;3-4H,1-2H2;1H;2H,1H2/b;;;16-10-;;;;;5-3+;;;;.

What are the key properties of 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride?

1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride has a molecular weight of 2706.32 g/mol, XLogP of 29.51, 23 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropan-2-one;(NE)-N-(1-bromopropan-2-ylidene)hydroxylamine;2-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-2-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-yl]propan-1-amine;hydroxylamine;1H-indene;1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-amine;(NZ)-N-[1,1,1-trifluoro-3-(1H-indol-3-yl)propan-2-ylidene]hydroxylamine;hydrochloride is sourced from PubChem (CID 172972149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).