1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride

C76H88BrCl2F12N9O4S3 — CID 158921806

IUPAC1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride
SMILESCC(C)(C)[S@@](N)=O.Cc1cccnc1C=N[S@@](=O)C(C)(C)C.Cc1cccnc1C=O.Cc1cccnc1[C@@H](C[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1.Cc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.Cc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.Cl.Cl.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C19H22F3NOS.2C14H13F3N2.C11H16N2OS.C7H4BrF3.C7H7NO.C4H11NOS.2ClH/c1-13-6-5-11-23-17(13)16(12-25(24)18(2,3)4)14-7-9-15(10-8-14)19(20,21)22;2*1-9-3-2-8-19-13(9)12(18)10-4-6-11(7-5-10)14(15,16)17;1-9-6-5-7-12-10(9)8-13-15(14)11(2,3)4;8-6-3-1-5(2-4-6)7(9,10)11;1-6-3-2-4-8-7(6)5-9;1-4(2,3)7(5)6;;/h5-11,16H,12H2,1-4H3;2*2-8,12H,18H2,1H3;5-8H,1-4H3;1-4H;2-5H,1H3;5H2,1-3H3;2*1H/t16-,25+;2*12-;15-;;;7-;;/m0000..0../s1
InChIKeyRHVFZUVOWMZCHZ-PGHYPACJSA-N
MW1666.59 g/mol
LogP20.19
Rot. Bonds11

About 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride (PubChem CID 158921806) has the molecular formula C76H88BrCl2F12N9O4S3 and a molecular weight of 1666.59 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride
PubChem CID158921806
Molecular FormulaC76H88BrCl2F12N9O4S3
Molecular Weight1666.59 g/mol
Exact Mass1663.45
IUPAC Name1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride
SMILESCC(C)(C)[S@@](N)=O.Cc1cccnc1C=N[S@@](=O)C(C)(C)C.Cc1cccnc1C=O.Cc1cccnc1[C@@H](C[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1.Cc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.Cc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.Cl.Cl.FC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C19H22F3NOS.2C14H13F3N2.C11H16N2OS.C7H4BrF3.C7H7NO.C4H11NOS.2ClH/c1-13-6-5-11-23-17(13)16(12-25(24)18(2,3)4)14-7-9-15(10-8-14)19(20,21)22;2*1-9-3-2-8-19-13(9)12(18)10-4-6-11(7-5-10)14(15,16)17;1-9-6-5-7-12-10(9)8-13-15(14)11(2,3)4;8-6-3-1-5(2-4-6)7(9,10)11;1-6-3-2-4-8-7(6)5-9;1-4(2,3)7(5)6;;/h5-11,16H,12H2,1-4H3;2*2-8,12H,18H2,1H3;5-8H,1-4H3;1-4H;2-5H,1H3;5H2,1-3H3;2*1H/t16-,25+;2*12-;15-;;;7-;;/m0000..0../s1
InChIKeyRHVFZUVOWMZCHZ-PGHYPACJSA-N
XLogP20.19
TPSA223.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001666.59
LogP ≤ 520.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide
CID 157256120
3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride
CID 159098649
(S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 71144422
(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol
CID 62789626
(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 71144280
(NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 176789836
[3-fluoro-4-(trifluoromethyl)phenyl]-(3-methyl-2-pyridinyl)methanamine
CID 107288835
2-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propane-2-sulfinamide
CID 89310296
4-bromo-3-fluoro-2-methylbenzaldehyde;(S)-N-[(4-bromo-3-fluoro-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide
CID 159002072
(S)-N-[(5-bromo-2-methylphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 167530715
(NE,R)-N-[[2-bromo-4-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 171666358
(R)-N-[[2-bromo-5-(trifluoromethyl)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167530770

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride?
The IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride (CID 158921806) is 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride.
What is the SMILES notation for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride?
The canonical SMILES for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride is CC(C)(C)[S@@](N)=O.Cc1cccnc1C=N[S@@](=O)C(C)(C)C.Cc1cccnc1C=O.Cc1cccnc1[C@@H](C[S@@](=O)C(C)(C)C)c1ccc(C(F)(F)F)cc1.Cc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.Cc1cccnc1[C@@H](N)c1ccc(C(F)(F)F)cc1.Cl.Cl.FC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride?
The InChIKey is RHVFZUVOWMZCHZ-PGHYPACJSA-N. The full InChI is InChI=1S/C19H22F3NOS.2C14H13F3N2.C11H16N2OS.C7H4BrF3.C7H7NO.C4H11NOS.2ClH/c1-13-6-5-11-23-17(13)16(12-25(24)18(2,3)4)14-7-9-15(10-8-14)19(20,21)22;2*1-9-3-2-8-19-13(9)12(18)10-4-6-11(7-5-10)14(15,16)17;1-9-6-5-7-12-10(9)8-13-15(14)11(2,3)4;8-6-3-1-5(2-4-6)7(9,10)11;1-6-3-2-4-8-7(6)5-9;1-4(2,3)7(5)6;;/h5-11,16H,12H2,1-4H3;2*2-8,12H,18H2,1H3;5-8H,1-4H3;1-4H;2-5H,1H3;5H2,1-3H3;2*1H/t16-,25+;2*12-;15-;;;7-;;/m0000..0../s1.
What are the key properties of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride?
1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride has a molecular weight of 1666.59 g/mol, XLogP of 20.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride is sourced from PubChem (CID 158921806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).