methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile

C10H9F3N2O2 — CID 164905851

IUPACmethyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCOC=O.Cc1ccc(C(F)(F)F)c(C#N)n1
InChIInChI=1S/C8H5F3N2.C2H4O2/c1-5-2-3-6(8(9,10)11)7(4-12)13-5;1-4-2-3/h2-3H,1H3;2H,1H3
InChIKeyNMXYNYJSHVMVDM-UHFFFAOYSA-N
MW246.19 g/mol
LogP2.07
Rot. Bonds1

About methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile

methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 164905851) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Namemethyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID164905851
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Namemethyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCOC=O.Cc1ccc(C(F)(F)F)c(C#N)n1
InChIInChI=1S/C8H5F3N2.C2H4O2/c1-5-2-3-6(8(9,10)11)7(4-12)13-5;1-4-2-3/h2-3H,1H3;2H,1H3
InChIKeyNMXYNYJSHVMVDM-UHFFFAOYSA-N
XLogP2.07
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-methyl-3-(trifluoromethyl)pyridine
CID 70661653
6-nitro-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 133097281
methyl 2-[6-cyano-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097358
6-methyl-4-(trifluoromethyl)pyridine-2,3-dicarbonitrile
CID 43829356
3-hydroxy-6-methylpyridine-2-carbonitrile
CID 45079462
3-(difluoromethyl)-6-methylpyridine-2-carbonitrile
CID 130095837
[6-methyl-3-(trifluoromethyl)-2-pyridinyl]methanol
CID 105444645
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
CID 117333541
2-[[6-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]propanoic acid
CID 117062646
3-(1-azido-1-phenylethyl)-6-methylpyridine-2-carbonitrile
CID 141266336
6-[[5,8-difluoro-1,4-dioxo-3-(trideuteriomethyl)naphthalen-2-yl]methyl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 155392163
2-iodo-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 171783031

Frequently Asked Questions

What is the IUPAC name of methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 164905851) is methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile is COC=O.Cc1ccc(C(F)(F)F)c(C#N)n1.
What is the InChIKey of methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is NMXYNYJSHVMVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2.C2H4O2/c1-5-2-3-6(8(9,10)11)7(4-12)13-5;1-4-2-3/h2-3H,1H3;2H,1H3.
What are the key properties of methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile?
methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 246.19 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;6-methyl-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 164905851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).