N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline

C13H16F2N4 — CID 103398549

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(F)cc2F)nn1
InChIInChI=1S/C13H16F2N4/c1-13(2,3)19-8-10(17-18-19)7-16-12-5-4-9(14)6-11(12)15/h4-6,8,16H,7H2,1-3H3
InChIKeyDTJZIMALEWYZNW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.92
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline (PubChem CID 103398549) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline
PubChem CID103398549
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(F)cc2F)nn1
InChIInChI=1S/C13H16F2N4/c1-13(2,3)19-8-10(17-18-19)7-16-12-5-4-9(14)6-11(12)15/h4-6,8,16H,7H2,1-3H3
InChIKeyDTJZIMALEWYZNW-UHFFFAOYSA-N
XLogP2.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline (CID 103398549) is N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline is CC(C)(C)n1cc(CNc2ccc(F)cc2F)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline?
The InChIKey is DTJZIMALEWYZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-13(2,3)19-8-10(17-18-19)7-16-12-5-4-9(14)6-11(12)15/h4-6,8,16H,7H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline has a molecular weight of 266.30 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 103398549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).