N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline

C13H10F2N4 — CID 670670

IUPACN-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCn2nnc3ccccc32)c1
InChIInChI=1S/C13H10F2N4/c14-9-5-6-10(15)12(7-9)16-8-19-13-4-2-1-3-11(13)17-18-19/h1-7,16H,8H2
InChIKeyNCYKEJOUNOPSOW-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.78
Rot. Bonds3

About N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline

N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline (PubChem CID 670670) has the molecular formula C13H10F2N4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline
PubChem CID670670
Molecular FormulaC13H10F2N4
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline
SMILESFc1ccc(F)c(NCn2nnc3ccccc32)c1
InChIInChI=1S/C13H10F2N4/c14-9-5-6-10(15)12(7-9)16-8-19-13-4-2-1-3-11(13)17-18-19/h1-7,16H,8H2
InChIKeyNCYKEJOUNOPSOW-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline (CID 670670) is N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline is Fc1ccc(F)c(NCn2nnc3ccccc32)c1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline?
The InChIKey is NCYKEJOUNOPSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N4/c14-9-5-6-10(15)12(7-9)16-8-19-13-4-2-1-3-11(13)17-18-19/h1-7,16H,8H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline?
N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline has a molecular weight of 260.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-2,5-difluoroaniline is sourced from PubChem (CID 670670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).