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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone

C75H98Br3F18N7O8Sn — CID 161374846

IUPACacetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESC=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)CC[C@H](O)c1ncccc1C(F)(F)F.CC(C)(C)N.FC(F)(F)c1cccnc1Br.O=C(CBr)c1ncccc1C(F)(F)F.O[C@@H](CBr)c1ncccc1C(F)(F)F
InChIInChI=1S/C13H18F3NO.C10H10F3NO.C8H7BrF3NO.C8H5BrF3NO.C8H6F3NO.C6H3BrF3N.C4H11N.C4H7O.3C4H9.C2H4O2.Sn/c1-12(2,3)7-6-10(18)11-9(13(14,15)16)5-4-8-17-11;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;/h4-5,8,10,18H,6-7H2,1-3H3;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);/t10-;;6-;;;;;;;;;;/m0.0........../s1
InChIKeyGZYMPAQGTXLFSN-WFKCYLJVSA-N
MW1926.04 g/mol
LogP24.20
Rot. Bonds23

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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 161374846) has the molecular formula C75H98Br3F18N7O8Sn and a molecular weight of 1926.04 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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Nameacetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID161374846
Molecular FormulaC75H98Br3F18N7O8Sn
Molecular Weight1926.04 g/mol
Exact Mass1923.38
IUPAC Nameacetic acid;2-bromo-3-(trifluoromethyl)pyridine;(1R)-2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanol;2-bromo-1-[3-(trifluoromethyl)-2-pyridinyl]ethanone;(1S)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESC=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)CC[C@H](O)c1ncccc1C(F)(F)F.CC(C)(C)N.FC(F)(F)c1cccnc1Br.O=C(CBr)c1ncccc1C(F)(F)F.O[C@@H](CBr)c1ncccc1C(F)(F)F
InChIInChI=1S/C13H18F3NO.C10H10F3NO.C8H7BrF3NO.C8H5BrF3NO.C8H6F3NO.C6H3BrF3N.C4H11N.C4H7O.3C4H9.C2H4O2.Sn/c1-12(2,3)7-6-10(18)11-9(13(14,15)16)5-4-8-17-11;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;/h4-5,8,10,18H,6-7H2,1-3H3;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);/t10-;;6-;;;;;;;;;;/m0.0........../s1
InChIKeyGZYMPAQGTXLFSN-WFKCYLJVSA-N
XLogP24.20
TPSA233.72 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.04
LogP ≤ 524.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;methane;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158209321
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
acetic acid;2-bromo-3-methylpyridine;(1R)-2-bromo-1-(3-methyl-2-pyridinyl)ethanol;2-bromo-1-(3-methyl-2-pyridinyl)ethanone;(1S)-4,4-dimethyl-1-(3-methyl-2-pyridinyl)pentan-1-ol;2-(1-ethoxyethenyl)-3-methylpyridine;2-methylpropan-2-amine;1-(3-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
CID 157681632
2-amino-2-methylpropan-1-ol;5-bromopyridine-2-carboxylic acid;2-(5-bromo-2-pyridinyl)-4,4-dimethyl-5H-1,3-oxazole;1-(5-bromo-2-pyridinyl)-4-hydroxy-3,3-dimethylbutan-1-one;[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]boronic acid;methane
CID 158646881
3-Bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate
CID 158858402
CID 158974727
CID 158974727
5-(3-Fluoroprop-1-ynyl)pyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-fluoroprop-1-ynyl)pyridine-2-carboxylate;methyl 5-(3-hydroxyprop-1-ynyl)pyridine-2-carboxylate
CID 159041144
acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-4,4-dimethyl-1-(6-methyl-2-pyridinyl)pentan-1-ol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
CID 160045320
acetic acid;2-bromo-3-methylpyridine;(1R)-2-bromo-1-(3-methyl-2-pyridinyl)ethanol;2-bromo-1-(3-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(3-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-3-methylpyridine;methane;2-methylpropan-2-amine;1-(3-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
CID 160417219
acetic acid;2-bromo-6-methylpyridine;(1R)-2-bromo-1-(6-methyl-2-pyridinyl)ethanol;2-bromo-1-(6-methyl-2-pyridinyl)ethanone;(1S)-2-(tert-butylamino)-1-(6-methyl-2-pyridinyl)ethanol;2-(1-ethoxyethenyl)-6-methylpyridine;methane;2-methylpropan-2-amine;1-(6-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
CID 161030620
acetic acid;2-bromo-3-methylpyridine;(1R)-2-bromo-1-(3-methyl-2-pyridinyl)ethanol;2-bromo-1-(3-methyl-2-pyridinyl)ethanone;(1S)-4,4-dimethyl-1-(3-methyl-2-pyridinyl)pentan-1-ol;2-(1-ethoxyethenyl)-3-methylpyridine;methane;2-methylpropan-2-amine;1-(3-methyl-2-pyridinyl)ethanone;tributyl(1-ethoxyethenyl)stannane
CID 161234815
1-[5-(Aminomethyl)-2-pyridinyl]-3,3-dimethylbutan-1-one;2-bromo-5-ethylpyridine;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-ol;1-(5-ethyl-2-pyridinyl)-3,3-dimethylbutan-1-one
CID 161412407

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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone (CID 161374846) 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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone is 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)CC[C@H](O)c1ncccc1C(F)(F)F.CC(C)(C)N.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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is GZYMPAQGTXLFSN-WFKCYLJVSA-N. The full InChI is InChI=1S/C13H18F3NO.C10H10F3NO.C8H7BrF3NO.C8H5BrF3NO.C8H6F3NO.C6H3BrF3N.C4H11N.C4H7O.3C4H9.C2H4O2.Sn/c1-12(2,3)7-6-10(18)11-9(13(14,15)16)5-4-8-17-11;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;/h4-5,8,10,18H,6-7H2,1-3H3;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);/t10-;;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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 1926.04 g/mol, XLogP of 24.20, 23 rotatable bonds, 4 hydrogen bond donors, and 14 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)-4,4-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-1-ol;2-(1-ethoxyethenyl)-3-(trifluoromethyl)pyridine;2-methylpropan-2-amine;tributyl(1-ethoxyethenyl)stannane;1-[3-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 161374846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).