N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine

C13H16F2N4 — CID 114934975

IUPACN-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C13H16F2N4/c1-9(2)16-6-10-7-19(18-17-10)8-11-12(14)4-3-5-13(11)15/h3-5,7,9,16H,6,8H2,1-2H3
InChIKeyHXILQYMTJJNWPH-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.10
Rot. Bonds5

About N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 114934975) has the molecular formula C13H16F2N4 and a molecular weight of 266.29 g/mol. Its IUPAC name is N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID114934975
Molecular FormulaC13H16F2N4
Molecular Weight266.29 g/mol
Exact Mass266.13
IUPAC NameN-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C13H16F2N4/c1-9(2)16-6-10-7-19(18-17-10)8-11-12(14)4-3-5-13(11)15/h3-5,7,9,16H,6,8H2,1-2H3
InChIKeyHXILQYMTJJNWPH-UHFFFAOYSA-N
XLogP2.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine (CID 114934975) is N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is HXILQYMTJJNWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-9(2)16-6-10-7-19(18-17-10)8-11-12(14)4-3-5-13(11)15/h3-5,7,9,16H,6,8H2,1-2H3.
What are the key properties of N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 266.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 114934975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).