1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine

C12H21F2N5O — CID 103206995

IUPAC1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
SMILESCC1CCN(c2n[nH]c(CCOCC(F)F)n2)CC1N
InChIInChI=1S/C12H21F2N5O/c1-8-2-4-19(6-9(8)15)12-16-11(17-18-12)3-5-20-7-10(13)14/h8-10H,2-7,15H2,1H3,(H,16,17,18)
InChIKeyHYGOUULNHAQNFM-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.80
Rot. Bonds6

About 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine

1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine (PubChem CID 103206995) has the molecular formula C12H21F2N5O and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
PubChem CID103206995
Molecular FormulaC12H21F2N5O
Molecular Weight289.33 g/mol
Exact Mass289.17
IUPAC Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
SMILESCC1CCN(c2n[nH]c(CCOCC(F)F)n2)CC1N
InChIInChI=1S/C12H21F2N5O/c1-8-2-4-19(6-9(8)15)12-16-11(17-18-12)3-5-20-7-10(13)14/h8-10H,2-7,15H2,1H3,(H,16,17,18)
InChIKeyHYGOUULNHAQNFM-UHFFFAOYSA-N
XLogP0.80
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine (CID 103206995) is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine.
What is the SMILES notation for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The canonical SMILES for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine is CC1CCN(c2n[nH]c(CCOCC(F)F)n2)CC1N.
What is the InChIKey of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The InChIKey is HYGOUULNHAQNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N5O/c1-8-2-4-19(6-9(8)15)12-16-11(17-18-12)3-5-20-7-10(13)14/h8-10H,2-7,15H2,1H3,(H,16,17,18).
What are the key properties of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine has a molecular weight of 289.33 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine is sourced from PubChem (CID 103206995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).