N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine

C8H13F3N4 — CID 65360240

IUPACN-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C8H13F3N4/c1-2-12-6(3-4-8(9,10)11)7-13-5-14-15-7/h5-6,12H,2-4H2,1H3,(H,13,14,15)
InChIKeySRUPJPUAYRZQEP-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.80
Rot. Bonds5

About N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine

N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine (PubChem CID 65360240) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
PubChem CID65360240
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine
SMILESCCNC(CCC(F)(F)F)c1ncn[nH]1
InChIInChI=1S/C8H13F3N4/c1-2-12-6(3-4-8(9,10)11)7-13-5-14-15-7/h5-6,12H,2-4H2,1H3,(H,13,14,15)
InChIKeySRUPJPUAYRZQEP-UHFFFAOYSA-N
XLogP1.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine (CID 65360240) is N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine is CCNC(CCC(F)(F)F)c1ncn[nH]1.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
The InChIKey is SRUPJPUAYRZQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-2-12-6(3-4-8(9,10)11)7-13-5-14-15-7/h5-6,12H,2-4H2,1H3,(H,13,14,15).
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine?
N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-amine is sourced from PubChem (CID 65360240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).