N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline

C13H17FN4 — CID 103398542

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(F)cc2)nn1
InChIInChI=1S/C13H17FN4/c1-13(2,3)18-9-12(16-17-18)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3
InChIKeyLJQZDVHFJIUMPY-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.78
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 103398542) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
PubChem CID103398542
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
SMILESCC(C)(C)n1cc(CNc2ccc(F)cc2)nn1
InChIInChI=1S/C13H17FN4/c1-13(2,3)18-9-12(16-17-18)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3
InChIKeyLJQZDVHFJIUMPY-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
(1-phenyl-1H-1,2,3-triazol-4-yl)methanamine
CID 18526002
N-(tert-Butyl)-4-[1-(2-fluorophenyl)-1H-1,2,3-triazol-4-yl]-3,6-dihydropyridine-1(2H)-carboxamide
CID 44588428
1-{[1-(4-Fluorophenyl)-1H-1,2,3-triazol-4-yl]methyl}-4-phenylpiperazine
CID 46228565
4-[(E)-2-[1-(2-fluoroethyl)triazol-4-yl]ethenyl]-N,N-dimethylaniline
CID 56949927
1-(4-Fluorophenyl)-1H-1,2,3-triazole
CID 13106111
Pyrazole, 3-methyl-4-(methylamino)-1-phenyl-
CID 209325
4-(5-Methyl-1H-1,2,3-triazol-1-yl)aniline
CID 13031172
2-(1H-1,2,3-Triazol-1-yl)aniline
CID 16775070
4-ethyl-1-phenyl-1H-1,2,3-triazole
CID 53244246
3-(1H-1,2,3-triazol-1-yl)aniline
CID 59199898
1-(2-fluorophenyl)-5-methyl-1H-pyrazol-4-amine
CID 60866835

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline (CID 103398542) is N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline is CC(C)(C)n1cc(CNc2ccc(F)cc2)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is LJQZDVHFJIUMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-13(2,3)18-9-12(16-17-18)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline has a molecular weight of 248.30 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-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 103398542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).