6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine

C9H7F3N2 — CID 176832469

IUPAC6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine
SMILES[C-]#[N+]c1cc(C)c(C(F)(F)F)c(C)n1
InChIInChI=1S/C9H7F3N2/c1-5-4-7(13-3)14-6(2)8(5)9(10,11)12/h4H,1-2H3
InChIKeyNBUDVUFMHSXICF-UHFFFAOYSA-N
MW200.16 g/mol
LogP3.27
Rot. Bonds

About 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine

6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine (PubChem CID 176832469) has the molecular formula C9H7F3N2 and a molecular weight of 200.16 g/mol. Its IUPAC name is 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine
PubChem CID176832469
Molecular FormulaC9H7F3N2
Molecular Weight200.16 g/mol
Exact Mass200.06
IUPAC Name6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine
SMILES[C-]#[N+]c1cc(C)c(C(F)(F)F)c(C)n1
InChIInChI=1S/C9H7F3N2/c1-5-4-7(13-3)14-6(2)8(5)9(10,11)12/h4H,1-2H3
InChIKeyNBUDVUFMHSXICF-UHFFFAOYSA-N
XLogP3.27
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-3,4,5-tris(trifluoromethyl)pyridine
CID 167619078
2-bromo-6-isocyano-4-methylpyridin-3-ol
CID 176877083
2-isocyano-4,5,7-trimethyl-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 88934841
5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 116964832
4,6-dimethyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 177041669
N,N-bis[(4-methoxyphenyl)methyl]-4,6-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 172512978
3-chloro-6-isocyano-4-methylpyridazine
CID 159923111
6-(difluoromethyl)-2-fluoro-4-methyl-3-(trifluoromethyl)pyridine
CID 133105561
2-fluoro-6-isocyano-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine
CID 140733553
6-isocyano-4-methylpyridin-3-ol
CID 159621023
3-isocyano-5-methyl-1,2-oxazole
CID 83478513
carbanide;1-fluoro-3,5-dimethyl-2-(trifluoromethyl)benzene-6-ide;tungsten(2+)
CID 59592221

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine?
The IUPAC name of 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine (CID 176832469) is 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine is [C-]#[N+]c1cc(C)c(C(F)(F)F)c(C)n1.
What is the InChIKey of 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine?
The InChIKey is NBUDVUFMHSXICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2/c1-5-4-7(13-3)14-6(2)8(5)9(10,11)12/h4H,1-2H3.
What are the key properties of 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine?
6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine has a molecular weight of 200.16 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2,4-dimethyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 176832469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).