3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine

C12H14F2N4 — CID 106221711

IUPAC3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C12H14F2N4/c13-11-4-1-5-12(14)10(11)8-18-7-9(16-17-18)3-2-6-15/h1,4-5,7H,2-3,6,8,15H2
InChIKeyWRNHTHVJYHBJBJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.50
Rot. Bonds5

About 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine

3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106221711) has the molecular formula C12H14F2N4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106221711
Molecular FormulaC12H14F2N4
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESNCCCc1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C12H14F2N4/c13-11-4-1-5-12(14)10(11)8-18-7-9(16-17-18)3-2-6-15/h1,4-5,7H,2-3,6,8,15H2
InChIKeyWRNHTHVJYHBJBJ-UHFFFAOYSA-N
XLogP1.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methanamine
CID 114933213
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
4-(2-chloroethyl)-1-[(2-chloro-6-fluorophenyl)methyl]triazole
CID 62399901
2-amino-N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114933223
2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
CID 116641837
3-[1-(1,2-oxazol-5-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220716
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 114934975
3-[1-(2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220698
3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]propan-1-amine
CID 106220806
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol
CID 130446104

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine (CID 106221711) is 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine is NCCCc1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is WRNHTHVJYHBJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4/c13-11-4-1-5-12(14)10(11)8-18-7-9(16-17-18)3-2-6-15/h1,4-5,7H,2-3,6,8,15H2.
What are the key properties of 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine?
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 252.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106221711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).