5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol

C29H20ClF12N5O3 — CID 161106422

IUPAC5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESFC(F)(F)c1ccc(CCl)cn1.N#CCc1ccc(C(F)(F)F)nc1.O=C(O)c1ccc(C(F)(F)F)nc1.OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H5F3N2.C7H5ClF3N.C7H4F3NO2.C7H6F3NO/c9-8(10,11)7-2-1-6(3-4-12)5-13-7;8-3-5-1-2-6(12-4-5)7(9,10)11;8-7(9,10)5-2-1-4(3-11-5)6(12)13;8-7(9,10)6-2-1-5(4-12)3-11-6/h1-2,5H,3H2;1-2,4H,3H2;1-3H,(H,12,13);1-3,12H,4H2
InChIKeyUJCNLNCABVLDNL-UHFFFAOYSA-N
MW749.94 g/mol
LogP8.40
Rot. Bonds4

About 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol

5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 161106422) has the molecular formula C29H20ClF12N5O3 and a molecular weight of 749.94 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID161106422
Molecular FormulaC29H20ClF12N5O3
Molecular Weight749.94 g/mol
Exact Mass749.11
IUPAC Name5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESFC(F)(F)c1ccc(CCl)cn1.N#CCc1ccc(C(F)(F)F)nc1.O=C(O)c1ccc(C(F)(F)F)nc1.OCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C8H5F3N2.C7H5ClF3N.C7H4F3NO2.C7H6F3NO/c9-8(10,11)7-2-1-6(3-4-12)5-13-7;8-3-5-1-2-6(12-4-5)7(9,10)11;8-7(9,10)5-2-1-4(3-11-5)6(12)13;8-7(9,10)6-2-1-5(4-12)3-11-6/h1-2,5H,3H2;1-2,4H,3H2;1-3H,(H,12,13);1-3,12H,4H2
InChIKeyUJCNLNCABVLDNL-UHFFFAOYSA-N
XLogP8.40
TPSA132.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol with MolForge

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Related Compounds

Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
5-[(Z)-2-fluoro-2-(5-pyridin-2-yl-3-pyridinyl)ethenyl]-6-methylpyridine-3-carboxylic acid
CID 156476694
6-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 157621405
Methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-cyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 157922786
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanamine;N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide;2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159487357
Methyl 4-(aminomethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-cyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 160419664
6-Chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161308800
6-(Trifluoromethyl)pyridine-3-carbonitrile;6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 161728169
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid
CID 17856698
6-[[[3-[Bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
CID 68839810
(6-Chloro-5-methyl-3-pyridinyl)methanol;5-formyl-3-methylpyridine-2-carbonitrile;5-(hydroxymethyl)-3-methylpyridine-2-carbonitrile;methyl 6-chloro-5-methylpyridine-3-carboxylate
CID 157919296
CID 158224016
CID 158224016

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 161106422) is 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol is FC(F)(F)c1ccc(CCl)cn1.N#CCc1ccc(C(F)(F)F)nc1.O=C(O)c1ccc(C(F)(F)F)nc1.OCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is UJCNLNCABVLDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2.C7H5ClF3N.C7H4F3NO2.C7H6F3NO/c9-8(10,11)7-2-1-6(3-4-12)5-13-7;8-3-5-1-2-6(12-4-5)7(9,10)11;8-7(9,10)5-2-1-4(3-11-5)6(12)13;8-7(9,10)6-2-1-5(4-12)3-11-6/h1-2,5H,3H2;1-2,4H,3H2;1-3H,(H,12,13);1-3,12H,4H2.
What are the key properties of 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol?
5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 749.94 g/mol, XLogP of 8.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(trifluoromethyl)pyridine;6-(trifluoromethyl)pyridine-3-carboxylic acid;2-[6-(trifluoromethyl)-3-pyridinyl]acetonitrile;[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 161106422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).