1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline

C11H15F3N2 — CID 70257932

IUPAC1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline
SMILESCN1NCCC2C=C(C(F)(F)F)C=CC21C
InChIInChI=1S/C11H15F3N2/c1-10-5-3-9(11(12,13)14)7-8(10)4-6-15-16(10)2/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyYHOWABUBCYXVMR-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.26
Rot. Bonds

About 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline

1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline (PubChem CID 70257932) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline.

Molecular Properties

Compound Name1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline
PubChem CID70257932
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline
SMILESCN1NCCC2C=C(C(F)(F)F)C=CC21C
InChIInChI=1S/C11H15F3N2/c1-10-5-3-9(11(12,13)14)7-8(10)4-6-15-16(10)2/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyYHOWABUBCYXVMR-UHFFFAOYSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline?
The IUPAC name of 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline (CID 70257932) is 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline.
What is the SMILES notation for 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline?
The canonical SMILES for 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline is CN1NCCC2C=C(C(F)(F)F)C=CC21C.
What is the InChIKey of 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline?
The InChIKey is YHOWABUBCYXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2/c1-10-5-3-9(11(12,13)14)7-8(10)4-6-15-16(10)2/h3,5,7-8,15H,4,6H2,1-2H3.
What are the key properties of 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline?
1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline has a molecular weight of 232.25 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8a-dimethyl-6-(trifluoromethyl)-2,3,4,4a-tetrahydrocinnoline is sourced from PubChem (CID 70257932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).