4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

C8H10F3N — CID 147031011

IUPAC4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCC1C=CC(NC(F)(F)F)=CC1
InChIInChI=1S/C8H10F3N/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2,4-6,12H,3H2,1H3
InChIKeyAXPJGEWHWYQZAY-UHFFFAOYSA-N
MW177.17 g/mol
LogP2.58
Rot. Bonds1

About 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 147031011) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID147031011
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESCC1C=CC(NC(F)(F)F)=CC1
InChIInChI=1S/C8H10F3N/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2,4-6,12H,3H2,1H3
InChIKeyAXPJGEWHWYQZAY-UHFFFAOYSA-N
XLogP2.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 147031011) is 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is CC1C=CC(NC(F)(F)F)=CC1.
What is the InChIKey of 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is AXPJGEWHWYQZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N/c1-6-2-4-7(5-3-6)12-8(9,10)11/h2,4-6,12H,3H2,1H3.
What are the key properties of 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 177.17 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 147031011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).