5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C11H12F3N3 — CID 67208851

IUPAC5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCc1cn(C2C=C(C(F)(F)F)C=C(N)C2)cn1
InChIInChI=1S/C11H12F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-3,5-6,10H,4,15H2,1H3
InChIKeyIXFCWBNIWSWLMT-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.47
Rot. Bonds1

About 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 67208851) has the molecular formula C11H12F3N3 and a molecular weight of 243.23 g/mol. Its IUPAC name is 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID67208851
Molecular FormulaC11H12F3N3
Molecular Weight243.23 g/mol
Exact Mass243.10
IUPAC Name5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCc1cn(C2C=C(C(F)(F)F)C=C(N)C2)cn1
InChIInChI=1S/C11H12F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-3,5-6,10H,4,15H2,1H3
InChIKeyIXFCWBNIWSWLMT-UHFFFAOYSA-N
XLogP2.47
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 67208851) is 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is Cc1cn(C2C=C(C(F)(F)F)C=C(N)C2)cn1.
What is the InChIKey of 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is IXFCWBNIWSWLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-3,5-6,10H,4,15H2,1H3.
What are the key properties of 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 243.23 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylimidazol-1-yl)-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 67208851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).