N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine

C8H13F3N4 — CID 70458144

IUPACN'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine
SMILESNCCNC(CC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)5-7(13-4-2-12)6-1-3-14-15-6/h1,3,7,13H,2,4-5,12H2,(H,14,15)
InChIKeyZIPHWASOXKKLOW-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.95
Rot. Bonds5

About N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine

N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine (PubChem CID 70458144) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine
PubChem CID70458144
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC NameN'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine
SMILESNCCNC(CC(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)5-7(13-4-2-12)6-1-3-14-15-6/h1,3,7,13H,2,4-5,12H2,(H,14,15)
InChIKeyZIPHWASOXKKLOW-UHFFFAOYSA-N
XLogP0.95
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine?
The IUPAC name of N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine (CID 70458144) is N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine?
The canonical SMILES for N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine is NCCNC(CC(F)(F)F)c1ccn[nH]1.
What is the InChIKey of N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine?
The InChIKey is ZIPHWASOXKKLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c9-8(10,11)5-7(13-4-2-12)6-1-3-14-15-6/h1,3,7,13H,2,4-5,12H2,(H,14,15).
What are the key properties of N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine?
N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine has a molecular weight of 222.21 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,3,3-trifluoro-1-(1H-pyrazol-5-yl)propyl]ethane-1,2-diamine is sourced from PubChem (CID 70458144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).