acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone

C77H109Br3F18N8O8Sn — CID 158460986

About acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone

acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 158460986) has the molecular formula C77H109Br3F18N8O8Sn and a molecular weight of 1975.15 g/mol. Its IUPAC name is acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 158460986
• Molecular Formula: C77H109Br3F18N8O8Sn
• Molecular Weight: 1975.15 g/mol
• Exact Mass: 1972.47
• IUPAC Name: acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ncccc1C(F)(F)F.CC(=O)O.CC(=O)c1ncccc1C(F)(F)F.CC(C)(C)N.CC(C)(C)NC[C@H](O)c1ncccc1C(F)(F)F.FC(F)(F)c1cccnc1Br.O=C(CBr)c1ncccc1C(F)(F)F.O[C@@H](CBr)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C12H17F3N2O.C10H10F3NO.C8H7BrF3NO.C8H5BrF3NO.C8H6F3NO.C6H3BrF3N.C4H11N.C4H7O.3C4H9.C2H4O2.3CH4.Sn/c1-11(2,3)17-7-9(18)10-8(12(13,14)15)5-4-6-16-10;1-3-15-7(2)9-8(10(11,12)13)5-4-6-14-9;2*9-4-6(14)7-5(8(10,11)12)2-1-3-13-7;1-5(13)7-6(8(9,10)11)3-2-4-12-7;7-5-4(6(8,9)10)2-1-3-11-5;1-4(2,3)5;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;;/h4-6,9,17-18H,7H2,1-3H3;4-6H,2-3H2,1H3;1-3,6,14H,4H2;1-3H,4H2;2-4H,1H3;1-3H;5H2,1-3H3;1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);3*1H4;/t9-;;6-;;;;;;;;;;;;;/m0.0............./s1
• InChIKey: AHWXYPAYQQEGPJ-ZRBDQACRSA-N
• XLogP: 24.67
• TPSA: 245.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.15
LogP ≤ 5	24.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone (CID 158460986) is acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone?

The canonical SMILES for acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone is C.C.C.C=C(OCC)[Sn](CCCC)(CCCC)CCCC.C=C(OCC)c1ncccc1C(F)(F)F.CC(=O)O.CC(=O)c1ncccc1C(F)(F)F.CC(C)(C)N.CC(C)(C)NC[C@H](O)c1ncccc1C(F)(F)F.FC(F)(F)c1cccnc1Br.O=C(CBr)c1ncccc1C(F)(F)F.O[C@@H](CBr)c1ncccc1C(F)(F)F.

What is the InChIKey of acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone?

The InChIKey is AHWXYPAYQQEGPJ-ZRBDQACRSA-N. The full InChI is InChI=1S/C12H17F3N2O.C10H10F3NO.C8H7BrF3NO.C8H5BrF3NO.C8H6F3NO.C6H3BrF3N.C4H11N.C4H7O.3C4H9.C2H4O2.3CH4.Sn/c1-11(2,3)17-7-9(18)10-8(12(13,14)15)5-4-6-16-10;1-3-15-7(2)9-8(10(11,12)13)5-4-6-14-9;2*9-4-6(14)7-5(8(10,11)12)2-1-3-13-7;1-5(13)7-6(8(9,10)11)3-2-4-12-7;7-5-4(6(8,9)10)2-1-3-11-5;1-4(2,3)5;1-3-5-4-2;3*1-3-4-2;1-2(3)4;;;;/h4-6,9,17-18H,7H2,1-3H3;4-6H,2-3H2,1H3;1-3,6,14H,4H2;1-3H,4H2;2-4H,1H3;1-3H;5H2,1-3H3;1,4H2,2H3;3*1,3-4H2,2H3;1H3,(H,3,4);3*1H4;/t9-;;6-;;;;;;;;;;;;;/m0.0............./s1.

What are the key properties of acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone?

acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 1975.15 g/mol, XLogP of 24.67, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-2-(tert-butylamino)-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 158460986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).