[3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium

C8H11F3NO+ — CID 142974481

IUPAC[3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium
SMILESCC1C=C([NH3+])C=CC1OC(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-5,7H,12H2,1H3/p+1
InChIKeyASCYZLOGUWQQOZ-UHFFFAOYSA-O
MW194.18 g/mol
LogP1.22
Rot. Bonds1

About [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium

[3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium (PubChem CID 142974481) has the molecular formula C8H11F3NO+ and a molecular weight of 194.18 g/mol. Its IUPAC name is [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium.

Molecular Properties

Compound Name[3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium
PubChem CID142974481
Molecular FormulaC8H11F3NO+
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name[3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium
SMILESCC1C=C([NH3+])C=CC1OC(F)(F)F
InChIInChI=1S/C8H10F3NO/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-5,7H,12H2,1H3/p+1
InChIKeyASCYZLOGUWQQOZ-UHFFFAOYSA-O
XLogP1.22
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium?
The IUPAC name of [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium (CID 142974481) is [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium.
What is the SMILES notation for [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium?
The canonical SMILES for [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium is CC1C=C([NH3+])C=CC1OC(F)(F)F.
What is the InChIKey of [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium?
The InChIKey is ASCYZLOGUWQQOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10F3NO/c1-5-4-6(12)2-3-7(5)13-8(9,10)11/h2-5,7H,12H2,1H3/p+1.
What are the key properties of [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium?
[3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium has a molecular weight of 194.18 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]azanium is sourced from PubChem (CID 142974481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).