1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide

C117H146Br3F20IN12O5S3 — CID 161444252

IUPAC1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide
SMILESBr.C.C#CCCCCCC.CCCCCCC#Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.CCCCCCCCc1ccc(N)cc1C(F)(F)F.CCCCCCCCc1ccc(NC(N)=S)cc1C(F)(F)F.CCCCCCCCc1ccc(Nc2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.CCCCCCCCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F.O=C(CBr)c1cccnc1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1.[2H]C([3H])I.[2H]CF
InChIInChI=1S/C23H25F4N3S.C23H26F3N3S.C16H23F3N2S.C15H16F3NO2.C15H22F3N.C8H14.C7H3BrF3NO2.C7H6BrNO.CH3F.CH3I.CH4.BrH/c1-2-3-4-5-6-7-9-16-11-12-18(14-19(16)23(25,26)27)29-22-30-20(21(24)31-22)17-10-8-13-28-15-17;1-2-3-4-5-6-7-9-17-11-12-19(14-20(17)23(24,25)26)28-22-29-21(16-30-22)18-10-8-13-27-15-18;1-2-3-4-5-6-7-8-12-9-10-13(21-15(20)22)11-14(12)16(17,18)19;1-2-3-4-5-6-7-8-12-9-10-13(19(20)21)11-14(12)15(16,17)18;1-2-3-4-5-6-7-8-12-9-10-13(19)11-14(12)15(16,17)18;1-3-5-7-8-6-4-2;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;8-4-7(10)6-2-1-3-9-5-6;2*1-2;;/h8,10-15H,2-7,9H2,1H3,(H,29,30);8,10-16H,2-7,9H2,1H3,(H,28,29);9-11H,2-8H2,1H3,(H3,20,21,22);9-11H,2-6H2,1H3;9-11H,2-8,19H2,1H3;1H,4-8H2,2H3;1-3H;1-3,5H,4H2;2*1H3;1H4;1H/i;;;;;;;;1D;1TD;;
InChIKeyGJAZIQKJIJDEIV-AAYSNCMJSA-N
MW2647.33 g/mol
LogP41.75
Rot. Bonds47

About 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide

1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide (PubChem CID 161444252) has the molecular formula C117H146Br3F20IN12O5S3 and a molecular weight of 2647.33 g/mol. Its IUPAC name is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide.

Molecular Properties

Compound Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide
PubChem CID161444252
Molecular FormulaC117H146Br3F20IN12O5S3
Molecular Weight2647.33 g/mol
Exact Mass2642.72
IUPAC Name1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide
SMILESBr.C.C#CCCCCCC.CCCCCCC#Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.CCCCCCCCc1ccc(N)cc1C(F)(F)F.CCCCCCCCc1ccc(NC(N)=S)cc1C(F)(F)F.CCCCCCCCc1ccc(Nc2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.CCCCCCCCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F.O=C(CBr)c1cccnc1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1.[2H]C([3H])I.[2H]CF
InChIInChI=1S/C23H25F4N3S.C23H26F3N3S.C16H23F3N2S.C15H16F3NO2.C15H22F3N.C8H14.C7H3BrF3NO2.C7H6BrNO.CH3F.CH3I.CH4.BrH/c1-2-3-4-5-6-7-9-16-11-12-18(14-19(16)23(25,26)27)29-22-30-20(21(24)31-22)17-10-8-13-28-15-17;1-2-3-4-5-6-7-9-17-11-12-19(14-20(17)23(24,25)26)28-22-29-21(16-30-22)18-10-8-13-27-15-18;1-2-3-4-5-6-7-8-12-9-10-13(21-15(20)22)11-14(12)16(17,18)19;1-2-3-4-5-6-7-8-12-9-10-13(19(20)21)11-14(12)15(16,17)18;1-2-3-4-5-6-7-8-12-9-10-13(19)11-14(12)15(16,17)18;1-3-5-7-8-6-4-2;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;8-4-7(10)6-2-1-3-9-5-6;2*1-2;;/h8,10-15H,2-7,9H2,1H3,(H,29,30);8,10-16H,2-7,9H2,1H3,(H,28,29);9-11H,2-8H2,1H3,(H3,20,21,22);9-11H,2-6H2,1H3;9-11H,2-8,19H2,1H3;1H,4-8H2,2H3;1-3H;1-3,5H,4H2;2*1H3;1H4;1H/i;;;;;;;;1D;1TD;;
InChIKeyGJAZIQKJIJDEIV-AAYSNCMJSA-N
XLogP41.75
TPSA255.93 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds47
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002647.33
LogP ≤ 541.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide?
The IUPAC name of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide (CID 161444252) is 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide.
What is the SMILES notation for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide?
The canonical SMILES for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide is Br.C.C#CCCCCCC.CCCCCCC#Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.CCCCCCCCc1ccc(N)cc1C(F)(F)F.CCCCCCCCc1ccc(NC(N)=S)cc1C(F)(F)F.CCCCCCCCc1ccc(Nc2nc(-c3cccnc3)c(F)s2)cc1C(F)(F)F.CCCCCCCCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1C(F)(F)F.O=C(CBr)c1cccnc1.O=[N+]([O-])c1ccc(Br)c(C(F)(F)F)c1.[2H]C([3H])I.[2H]CF.
What is the InChIKey of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide?
The InChIKey is GJAZIQKJIJDEIV-AAYSNCMJSA-N. The full InChI is InChI=1S/C23H25F4N3S.C23H26F3N3S.C16H23F3N2S.C15H16F3NO2.C15H22F3N.C8H14.C7H3BrF3NO2.C7H6BrNO.CH3F.CH3I.CH4.BrH/c1-2-3-4-5-6-7-9-16-11-12-18(14-19(16)23(25,26)27)29-22-30-20(21(24)31-22)17-10-8-13-28-15-17;1-2-3-4-5-6-7-9-17-11-12-19(14-20(17)23(24,25)26)28-22-29-21(16-30-22)18-10-8-13-27-15-18;1-2-3-4-5-6-7-8-12-9-10-13(21-15(20)22)11-14(12)16(17,18)19;1-2-3-4-5-6-7-8-12-9-10-13(19(20)21)11-14(12)15(16,17)18;1-2-3-4-5-6-7-8-12-9-10-13(19)11-14(12)15(16,17)18;1-3-5-7-8-6-4-2;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11;8-4-7(10)6-2-1-3-9-5-6;2*1-2;;/h8,10-15H,2-7,9H2,1H3,(H,29,30);8,10-16H,2-7,9H2,1H3,(H,28,29);9-11H,2-8H2,1H3,(H3,20,21,22);9-11H,2-6H2,1H3;9-11H,2-8,19H2,1H3;1H,4-8H2,2H3;1-3H;1-3,5H,4H2;2*1H3;1H4;1H/i;;;;;;;;1D;1TD;;.
What are the key properties of 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide?
1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide has a molecular weight of 2647.33 g/mol, XLogP of 41.75, 47 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitro-2-(trifluoromethyl)benzene;2-bromo-1-pyridin-3-ylethanone;deuterio(fluoro)methane;deuterio-iodo-tritiomethane;5-fluoro-N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;methane;4-nitro-1-oct-1-ynyl-2-(trifluoromethyl)benzene;4-octyl-3-(trifluoromethyl)aniline;N-[4-octyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine;[4-octyl-3-(trifluoromethyl)phenyl]thiourea;oct-1-yne;hydrobromide is sourced from PubChem (CID 161444252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).