N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

C12H20F3N5O — CID 103207003

IUPACN-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2n[nH]c(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C12H20F3N5O/c1-16-6-9-2-4-20(5-3-9)11-17-10(18-19-11)7-21-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18,19)
InChIKeyPVBWYWINKCIXJH-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.32
Rot. Bonds6

About N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 103207003) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID103207003
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC NameN-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2n[nH]c(COCC(F)(F)F)n2)CC1
InChIInChI=1S/C12H20F3N5O/c1-16-6-9-2-4-20(5-3-9)11-17-10(18-19-11)7-21-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18,19)
InChIKeyPVBWYWINKCIXJH-UHFFFAOYSA-N
XLogP1.32
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 103207003) is N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is CNCC1CCN(c2n[nH]c(COCC(F)(F)F)n2)CC1.
What is the InChIKey of N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is PVBWYWINKCIXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-16-6-9-2-4-20(5-3-9)11-17-10(18-19-11)7-21-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18,19).
What are the key properties of N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 307.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 103207003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).