2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine

C8H14F2N4 — CID 84672158

IUPAC2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine
SMILESCC(F)(F)CCn1nncc1CCN
InChIInChI=1S/C8H14F2N4/c1-8(9,10)3-5-14-7(2-4-11)6-12-13-14/h6H,2-5,11H2,1H3
InChIKeyHGHYUBYJRJUXSZ-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.82
Rot. Bonds5

About 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine

2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine (PubChem CID 84672158) has the molecular formula C8H14F2N4 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine
PubChem CID84672158
Molecular FormulaC8H14F2N4
Molecular Weight204.22 g/mol
Exact Mass204.12
IUPAC Name2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine
SMILESCC(F)(F)CCn1nncc1CCN
InChIInChI=1S/C8H14F2N4/c1-8(9,10)3-5-14-7(2-4-11)6-12-13-14/h6H,2-5,11H2,1H3
InChIKeyHGHYUBYJRJUXSZ-UHFFFAOYSA-N
XLogP0.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine (CID 84672158) is 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine is CC(F)(F)CCn1nncc1CCN.
What is the InChIKey of 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine?
The InChIKey is HGHYUBYJRJUXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N4/c1-8(9,10)3-5-14-7(2-4-11)6-12-13-14/h6H,2-5,11H2,1H3.
What are the key properties of 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine?
2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine has a molecular weight of 204.22 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluorobutyl)triazol-4-yl]ethanamine is sourced from PubChem (CID 84672158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).