methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride

C16H13ClF6N2O4 — CID 158055243

IUPACmethanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride
SMILESCO.COC(=O)c1ccncc1C(F)(F)F.O=C(Cl)c1ccncc1C(F)(F)F
InChIInChI=1S/C8H6F3NO2.C7H3ClF3NO.CH4O/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11;8-6(13)4-1-2-12-3-5(4)7(9,10)11;1-2/h2-4H,1H3;1-3H;2H,1H3
InChIKeyFJYWXPJBCDPAFM-UHFFFAOYSA-N
MW446.73 g/mol
LogP3.97
Rot. Bonds2

About methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride

methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride (PubChem CID 158055243) has the molecular formula C16H13ClF6N2O4 and a molecular weight of 446.73 g/mol. Its IUPAC name is methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride.

Molecular Properties

Compound Namemethanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride
PubChem CID158055243
Molecular FormulaC16H13ClF6N2O4
Molecular Weight446.73 g/mol
Exact Mass446.05
IUPAC Namemethanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride
SMILESCO.COC(=O)c1ccncc1C(F)(F)F.O=C(Cl)c1ccncc1C(F)(F)F
InChIInChI=1S/C8H6F3NO2.C7H3ClF3NO.CH4O/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11;8-6(13)4-1-2-12-3-5(4)7(9,10)11;1-2/h2-4H,1H3;1-3H;2H,1H3
InChIKeyFJYWXPJBCDPAFM-UHFFFAOYSA-N
XLogP3.97
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
N-methyl-3-(trifluoromethyl)pyridine-4-carboxamide
CID 58243648
methyl 3-chloropyridine-4-carboxylate
CID 15324397
3-(trifluoromethyl)pyridine-4-carboxylate
CID 26986367
N-ethyl-3-(trifluoromethyl)pyridine-4-carboxamide
CID 142421392
methyl 2-(trifluoromethyl)benzoate
CID 2775578
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
tert-butyl N-[[3-(trifluoromethyl)pyridine-4-carbonyl]amino]carbamate
CID 175174344
methyl 4-[(E)-[methyl-[3-(trifluoromethyl)pyridine-4-carbonyl]hydrazinylidene]methyl]benzoate
CID 168907874
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
3-(trifluoromethoxy)pyridine-4-carbonyl chloride
CID 130088891
3-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl chloride
CID 87259286

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride?
The IUPAC name of methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride (CID 158055243) is methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride.
What is the SMILES notation for methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride?
The canonical SMILES for methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride is CO.COC(=O)c1ccncc1C(F)(F)F.O=C(Cl)c1ccncc1C(F)(F)F.
What is the InChIKey of methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride?
The InChIKey is FJYWXPJBCDPAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.C7H3ClF3NO.CH4O/c1-14-7(13)5-2-3-12-4-6(5)8(9,10)11;8-6(13)4-1-2-12-3-5(4)7(9,10)11;1-2/h2-4H,1H3;1-3H;2H,1H3.
What are the key properties of methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride?
methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride has a molecular weight of 446.73 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 3-(trifluoromethyl)pyridine-4-carboxylate;3-(trifluoromethyl)pyridine-4-carbonyl chloride is sourced from PubChem (CID 158055243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).