1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene

C10H8F3N — CID 84775099

IUPAC1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene
SMILES[C-]#[N+]C(c1ccccc1C)C(F)(F)F
InChIInChI=1S/C10H8F3N/c1-7-5-3-4-6-8(7)9(14-2)10(11,12)13/h3-6,9H,1H3
InChIKeyYYZMJJFIHTYYRY-UHFFFAOYSA-N
MW199.18 g/mol
LogP3.52
Rot. Bonds1

About 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene

1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene (PubChem CID 84775099) has the molecular formula C10H8F3N and a molecular weight of 199.18 g/mol. Its IUPAC name is 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene.

Molecular Properties

Compound Name1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene
PubChem CID84775099
Molecular FormulaC10H8F3N
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene
SMILES[C-]#[N+]C(c1ccccc1C)C(F)(F)F
InChIInChI=1S/C10H8F3N/c1-7-5-3-4-6-8(7)9(14-2)10(11,12)13/h3-6,9H,1H3
InChIKeyYYZMJJFIHTYYRY-UHFFFAOYSA-N
XLogP3.52
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
The IUPAC name of 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene (CID 84775099) is 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene.
What is the SMILES notation for 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
The canonical SMILES for 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene is [C-]#[N+]C(c1ccccc1C)C(F)(F)F.
What is the InChIKey of 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
The InChIKey is YYZMJJFIHTYYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N/c1-7-5-3-4-6-8(7)9(14-2)10(11,12)13/h3-6,9H,1H3.
What are the key properties of 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene has a molecular weight of 199.18 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2,2,2-trifluoro-1-isocyanoethyl)benzene is sourced from PubChem (CID 84775099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).