bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine

C9H8F6N6 — CID 59168853

IUPACbis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine
SMILESNC(N)(n1ccc(C(F)(F)F)n1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H8F6N6/c10-7(11,12)5-1-3-20(18-5)9(16,17)21-4-2-6(19-21)8(13,14)15/h1-4H,16-17H2
InChIKeyNDCVPCOLYGCLPO-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.15
Rot. Bonds2

About bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine

bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine (PubChem CID 59168853) has the molecular formula C9H8F6N6 and a molecular weight of 314.19 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine
PubChem CID59168853
Molecular FormulaC9H8F6N6
Molecular Weight314.19 g/mol
Exact Mass314.07
IUPAC Namebis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine
SMILESNC(N)(n1ccc(C(F)(F)F)n1)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C9H8F6N6/c10-7(11,12)5-1-3-20(18-5)9(16,17)21-4-2-6(19-21)8(13,14)15/h1-4H,16-17H2
InChIKeyNDCVPCOLYGCLPO-UHFFFAOYSA-N
XLogP1.15
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine?
The IUPAC name of bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine (CID 59168853) is bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine.
What is the SMILES notation for bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine?
The canonical SMILES for bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine is NC(N)(n1ccc(C(F)(F)F)n1)n1ccc(C(F)(F)F)n1.
What is the InChIKey of bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine?
The InChIKey is NDCVPCOLYGCLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N6/c10-7(11,12)5-1-3-20(18-5)9(16,17)21-4-2-6(19-21)8(13,14)15/h1-4H,16-17H2.
What are the key properties of bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine?
bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine has a molecular weight of 314.19 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)pyrazol-1-yl]methanediamine is sourced from PubChem (CID 59168853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).