3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline

C12H11F3N2 — CID 59850076

IUPAC3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline
SMILES[C-]#[N+]c1c(C)nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C12H11F3N2/c1-7-11(16-2)10(12(13,14)15)8-5-3-4-6-9(8)17-7/h3-6H2,1H3
InChIKeyCSQCEFBEMARWRS-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.84
Rot. Bonds

About 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline

3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline (PubChem CID 59850076) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline
PubChem CID59850076
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline
SMILES[C-]#[N+]c1c(C)nc2c(c1C(F)(F)F)CCCC2
InChIInChI=1S/C12H11F3N2/c1-7-11(16-2)10(12(13,14)15)8-5-3-4-6-9(8)17-7/h3-6H2,1H3
InChIKeyCSQCEFBEMARWRS-UHFFFAOYSA-N
XLogP3.84
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline (CID 59850076) is 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline is [C-]#[N+]c1c(C)nc2c(c1C(F)(F)F)CCCC2.
What is the InChIKey of 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
The InChIKey is CSQCEFBEMARWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c1-7-11(16-2)10(12(13,14)15)8-5-3-4-6-9(8)17-7/h3-6H2,1H3.
What are the key properties of 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline?
3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline has a molecular weight of 240.23 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 59850076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).