3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline

C13H18F2N4Si — CID 123812431

IUPAC3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline
SMILESC[Si](C)(C)Cn1cc(CNc2ccc(F)c(F)c2)nn1
InChIInChI=1S/C13H18F2N4Si/c1-20(2,3)9-19-8-11(17-18-19)7-16-10-4-5-12(14)13(15)6-10/h4-6,8,16H,7,9H2,1-3H3
InChIKeyDPPYZWLZLXSIMV-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.05
Rot. Bonds5

About 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline

3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline (PubChem CID 123812431) has the molecular formula C13H18F2N4Si and a molecular weight of 296.40 g/mol. Its IUPAC name is 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline
PubChem CID123812431
Molecular FormulaC13H18F2N4Si
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline
SMILESC[Si](C)(C)Cn1cc(CNc2ccc(F)c(F)c2)nn1
InChIInChI=1S/C13H18F2N4Si/c1-20(2,3)9-19-8-11(17-18-19)7-16-10-4-5-12(14)13(15)6-10/h4-6,8,16H,7,9H2,1-3H3
InChIKeyDPPYZWLZLXSIMV-UHFFFAOYSA-N
XLogP3.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline?
The IUPAC name of 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline (CID 123812431) is 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline is C[Si](C)(C)Cn1cc(CNc2ccc(F)c(F)c2)nn1.
What is the InChIKey of 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline?
The InChIKey is DPPYZWLZLXSIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4Si/c1-20(2,3)9-19-8-11(17-18-19)7-16-10-4-5-12(14)13(15)6-10/h4-6,8,16H,7,9H2,1-3H3.
What are the key properties of 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline?
3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline has a molecular weight of 296.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[1-(trimethylsilylmethyl)triazol-4-yl]methyl]aniline is sourced from PubChem (CID 123812431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).