N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine

C8H13F2N5 — CID 114787264

IUPACN'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine
SMILESCc1nnc(NCC(F)(F)CN)nc1C
InChIInChI=1S/C8H13F2N5/c1-5-6(2)14-15-7(13-5)12-4-8(9,10)3-11/h3-4,11H2,1-2H3,(H,12,13,15)
InChIKeyBVLXRLQAVNSZMN-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.49
Rot. Bonds4

About N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine

N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine (PubChem CID 114787264) has the molecular formula C8H13F2N5 and a molecular weight of 217.22 g/mol. Its IUPAC name is N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine
PubChem CID114787264
Molecular FormulaC8H13F2N5
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC NameN'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine
SMILESCc1nnc(NCC(F)(F)CN)nc1C
InChIInChI=1S/C8H13F2N5/c1-5-6(2)14-15-7(13-5)12-4-8(9,10)3-11/h3-4,11H2,1-2H3,(H,12,13,15)
InChIKeyBVLXRLQAVNSZMN-UHFFFAOYSA-N
XLogP0.49
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine?
The IUPAC name of N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine (CID 114787264) is N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine.
What is the SMILES notation for N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine?
The canonical SMILES for N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine is Cc1nnc(NCC(F)(F)CN)nc1C.
What is the InChIKey of N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine?
The InChIKey is BVLXRLQAVNSZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N5/c1-5-6(2)14-15-7(13-5)12-4-8(9,10)3-11/h3-4,11H2,1-2H3,(H,12,13,15).
What are the key properties of N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine?
N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine has a molecular weight of 217.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,6-dimethyl-1,2,4-triazin-3-yl)-2,2-difluoropropane-1,3-diamine is sourced from PubChem (CID 114787264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).