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

C76H72BrClF27N9O4S3 — CID 158187748

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

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride (PubChem CID 158187748) has the molecular formula C76H72BrClF27N9O4S3 and a molecular weight of 1899.97 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride.

Molecular Properties

• Compound Name: 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride
• PubChem CID: 158187748
• Molecular Formula: C76H72BrClF27N9O4S3
• Molecular Weight: 1899.97 g/mol
• Exact Mass: 1897.33
• IUPAC Name: 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride
• SMILES: CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.CC(C)(C)[S@](=O)N=Cc1ncccc1C(F)(F)F.Cl.FC(F)(F)c1ccc(Br)cc1.N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=Cc1ncccc1C(F)(F)F
• InChI: InChI=1S/C19H19F6NOS.2C14H10F6N2.C11H13F3N2OS.C7H4BrF3.C7H4F3NO.C4H11NOS.ClH/c1-17(2,3)28(27)11-14(12-6-8-13(9-7-12)18(20,21)22)16-15(19(23,24)25)5-4-10-26-16;2*15-13(16,17)9-5-3-8(4-6-9)11(21)12-10(14(18,19)20)2-1-7-22-12;1-10(2,3)18(17)16-7-9-8(11(12,13)14)5-4-6-15-9;8-6-3-1-5(2-4-6)7(9,10)11;8-7(9,10)5-2-1-3-11-6(5)4-12;1-4(2,3)7(5)6;/h4-10,14H,11H2,1-3H3;2*1-7,11H,21H2;4-7H,1-3H3;1-4H;1-4H;5H2,1-3H3;1H/t14-,28+;2*11-;18-;;;7-;/m0000..0./s1
• InChIKey: YTHGFVGGJKQRPS-YJVFPSKVSA-N
• XLogP: 23.32
• TPSA: 223.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1899.97
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride?

The IUPAC name of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride (CID 158187748) is 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride.

What is the SMILES notation for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride?

The canonical SMILES for 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride is CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.CC(C)(C)[S@](=O)N=Cc1ncccc1C(F)(F)F.Cl.FC(F)(F)c1ccc(Br)cc1.N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.O=Cc1ncccc1C(F)(F)F.

What is the InChIKey of 1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride?

The InChIKey is YTHGFVGGJKQRPS-YJVFPSKVSA-N. The full InChI is InChI=1S/C19H19F6NOS.2C14H10F6N2.C11H13F3N2OS.C7H4BrF3.C7H4F3NO.C4H11NOS.ClH/c1-17(2,3)28(27)11-14(12-6-8-13(9-7-12)18(20,21)22)16-15(19(23,24)25)5-4-10-26-16;2*15-13(16,17)9-5-3-8(4-6-9)11(21)12-10(14(18,19)20)2-1-7-22-12;1-10(2,3)18(17)16-7-9-8(11(12,13)14)5-4-6-15-9;8-6-3-1-5(2-4-6)7(9,10)11;8-7(9,10)5-2-1-3-11-6(5)4-12;1-4(2,3)7(5)6;/h4-10,14H,11H2,1-3H3;2*1-7,11H,21H2;4-7H,1-3H3;1-4H;1-4H;5H2,1-3H3;1H/t14-,28+;2*11-;18-;;;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-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride?

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride has a molecular weight of 1899.97 g/mol, XLogP of 23.32, 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-(trifluoromethyl)pyridine;(S)-2-methylpropane-2-sulfinamide;(S)-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]propane-2-sulfinamide;bis((S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanamine);3-(trifluoromethyl)pyridine-2-carbaldehyde;hydrochloride is sourced from PubChem (CID 158187748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).