3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C9H12F3N — CID 129065695

IUPAC3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCC1=CCC(C)(C(F)(F)F)C(N)=C1
InChIInChI=1S/C9H12F3N/c1-6-3-4-8(2,7(13)5-6)9(10,11)12/h3,5H,4,13H2,1-2H3
InChIKeyTUESHIDTVYSQMG-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.75
Rot. Bonds

About 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 129065695) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID129065695
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCC1=CCC(C)(C(F)(F)F)C(N)=C1
InChIInChI=1S/C9H12F3N/c1-6-3-4-8(2,7(13)5-6)9(10,11)12/h3,5H,4,13H2,1-2H3
InChIKeyTUESHIDTVYSQMG-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 129065695) is 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is CC1=CCC(C)(C(F)(F)F)C(N)=C1.
What is the InChIKey of 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is TUESHIDTVYSQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-6-3-4-8(2,7(13)5-6)9(10,11)12/h3,5H,4,13H2,1-2H3.
What are the key properties of 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 191.20 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129065695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).