N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C9H16F2N4 — CID 66193833

IUPACN-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(CC(F)F)nn1
InChIInChI=1S/C9H16F2N4/c1-7(2)3-12-4-8-5-15(14-13-8)6-9(10)11/h5,7,9,12H,3-4,6H2,1-2H3
InChIKeyRNUPBLOYASHVLL-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.29
Rot. Bonds6

About N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66193833) has the molecular formula C9H16F2N4 and a molecular weight of 218.25 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66193833
Molecular FormulaC9H16F2N4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC NameN-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(CC(F)F)nn1
InChIInChI=1S/C9H16F2N4/c1-7(2)3-12-4-8-5-15(14-13-8)6-9(10)11/h5,7,9,12H,3-4,6H2,1-2H3
InChIKeyRNUPBLOYASHVLL-UHFFFAOYSA-N
XLogP1.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66193833) is N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(CC(F)F)nn1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is RNUPBLOYASHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N4/c1-7(2)3-12-4-8-5-15(14-13-8)6-9(10)11/h5,7,9,12H,3-4,6H2,1-2H3.
What are the key properties of N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 218.25 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66193833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).