1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine

C12H22F2N4 — CID 83089686

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
SMILESCn1cc(C(CN)NCC(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H22F2N4/c1-12(2,3)11-8(7-18(4)17-11)9(5-15)16-6-10(13)14/h7,9-10,16H,5-6,15H2,1-4H3
InChIKeyVIKIEPFGUGNAPF-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.57
Rot. Bonds5

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine

1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine (PubChem CID 83089686) has the molecular formula C12H22F2N4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
PubChem CID83089686
Molecular FormulaC12H22F2N4
Molecular Weight260.33 g/mol
Exact Mass260.18
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
SMILESCn1cc(C(CN)NCC(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H22F2N4/c1-12(2,3)11-8(7-18(4)17-11)9(5-15)16-6-10(13)14/h7,9-10,16H,5-6,15H2,1-4H3
InChIKeyVIKIEPFGUGNAPF-UHFFFAOYSA-N
XLogP1.57
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine (CID 83089686) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine is Cn1cc(C(CN)NCC(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
The InChIKey is VIKIEPFGUGNAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N4/c1-12(2,3)11-8(7-18(4)17-11)9(5-15)16-6-10(13)14/h7,9-10,16H,5-6,15H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine has a molecular weight of 260.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 83089686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).