N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine

C9H17F2N5 — CID 107494571

IUPACN'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
SMILESCCn1ncnc1CN(CCN)CC(F)F
InChIInChI=1S/C9H17F2N5/c1-2-16-9(13-7-14-16)6-15(4-3-12)5-8(10)11/h7-8H,2-6,12H2,1H3
InChIKeyOJTVZIALLJGSBZ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.32
Rot. Bonds7

About N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine

N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine (PubChem CID 107494571) has the molecular formula C9H17F2N5 and a molecular weight of 233.27 g/mol. Its IUPAC name is N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
PubChem CID107494571
Molecular FormulaC9H17F2N5
Molecular Weight233.27 g/mol
Exact Mass233.15
IUPAC NameN'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine
SMILESCCn1ncnc1CN(CCN)CC(F)F
InChIInChI=1S/C9H17F2N5/c1-2-16-9(13-7-14-16)6-15(4-3-12)5-8(10)11/h7-8H,2-6,12H2,1H3
InChIKeyOJTVZIALLJGSBZ-UHFFFAOYSA-N
XLogP0.32
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine (CID 107494571) is N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine is CCn1ncnc1CN(CCN)CC(F)F.
What is the InChIKey of N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is OJTVZIALLJGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N5/c1-2-16-9(13-7-14-16)6-15(4-3-12)5-8(10)11/h7-8H,2-6,12H2,1H3.
What are the key properties of N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine?
N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 233.27 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,2-difluoroethyl)-N'-[(2-ethyl-1,2,4-triazol-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 107494571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).