6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C8H9ClF3N — CID 162584586

IUPAC6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCC1(Cl)C=CC(C(F)(F)F)=CC1N
InChIInChI=1S/C8H9ClF3N/c1-7(9)3-2-5(4-6(7)13)8(10,11)12/h2-4,6H,13H2,1H3
InChIKeyKPTIQQXFKGFBLC-UHFFFAOYSA-N
MW211.61 g/mol
LogP2.37
Rot. Bonds

About 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 162584586) has the molecular formula C8H9ClF3N and a molecular weight of 211.61 g/mol. Its IUPAC name is 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID162584586
Molecular FormulaC8H9ClF3N
Molecular Weight211.61 g/mol
Exact Mass211.04
IUPAC Name6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESCC1(Cl)C=CC(C(F)(F)F)=CC1N
InChIInChI=1S/C8H9ClF3N/c1-7(9)3-2-5(4-6(7)13)8(10,11)12/h2-4,6H,13H2,1H3
InChIKeyKPTIQQXFKGFBLC-UHFFFAOYSA-N
XLogP2.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 162584586) is 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is CC1(Cl)C=CC(C(F)(F)F)=CC1N.
What is the InChIKey of 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is KPTIQQXFKGFBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N/c1-7(9)3-2-5(4-6(7)13)8(10,11)12/h2-4,6H,13H2,1H3.
What are the key properties of 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 211.61 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 162584586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).