1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene

C11H8F3N — CID 105464720

IUPAC1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene
SMILES[C-]#[N+]C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H8F3N/c1-15-10(5-6-10)8-3-2-4-9(7-8)11(12,13)14/h2-4,7H,5-6H2
InChIKeyCFZDCFDWDJXTBV-UHFFFAOYSA-N
MW211.19 g/mol
LogP3.61
Rot. Bonds1

About 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene

1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene (PubChem CID 105464720) has the molecular formula C11H8F3N and a molecular weight of 211.19 g/mol. Its IUPAC name is 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene
PubChem CID105464720
Molecular FormulaC11H8F3N
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene
SMILES[C-]#[N+]C1(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C11H8F3N/c1-15-10(5-6-10)8-3-2-4-9(7-8)11(12,13)14/h2-4,7H,5-6H2
InChIKeyCFZDCFDWDJXTBV-UHFFFAOYSA-N
XLogP3.61
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 53.61
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-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene (CID 105464720) is 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene is [C-]#[N+]C1(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene?
The InChIKey is CFZDCFDWDJXTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N/c1-15-10(5-6-10)8-3-2-4-9(7-8)11(12,13)14/h2-4,7H,5-6H2.
What are the key properties of 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene?
1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene has a molecular weight of 211.19 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanocyclopropyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 105464720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).