6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine

C13H20F3N3 — CID 142776473

IUPAC6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine
SMILESCN1CCC(C2(C)C(C(F)(F)F)=CC=C(N)C2N)C1
InChIInChI=1S/C13H20F3N3/c1-12(8-5-6-19(2)7-8)10(13(14,15)16)4-3-9(17)11(12)18/h3-4,8,11H,5-7,17-18H2,1-2H3
InChIKeyZNLMOKFPSLPOQS-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.62
Rot. Bonds1

About 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine

6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine (PubChem CID 142776473) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine.

Molecular Properties

Compound Name6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine
PubChem CID142776473
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine
SMILESCN1CCC(C2(C)C(C(F)(F)F)=CC=C(N)C2N)C1
InChIInChI=1S/C13H20F3N3/c1-12(8-5-6-19(2)7-8)10(13(14,15)16)4-3-9(17)11(12)18/h3-4,8,11H,5-7,17-18H2,1-2H3
InChIKeyZNLMOKFPSLPOQS-UHFFFAOYSA-N
XLogP1.62
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine?
The IUPAC name of 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine (CID 142776473) is 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine.
What is the SMILES notation for 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine?
The canonical SMILES for 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine is CN1CCC(C2(C)C(C(F)(F)F)=CC=C(N)C2N)C1.
What is the InChIKey of 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine?
The InChIKey is ZNLMOKFPSLPOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-12(8-5-6-19(2)7-8)10(13(14,15)16)4-3-9(17)11(12)18/h3-4,8,11H,5-7,17-18H2,1-2H3.
What are the key properties of 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine?
6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine has a molecular weight of 275.32 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(1-methylpyrrolidin-3-yl)-5-(trifluoromethyl)cyclohexa-2,4-diene-1,2-diamine is sourced from PubChem (CID 142776473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).