N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C13H16BrFN4 — CID 107628574

IUPACN-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnnn1-c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN4/c1-13(2,3)16-7-10-8-17-18-19(10)12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3
InChIKeyDYQLFNGMKUCWEZ-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.06
Rot. Bonds3

About N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107628574) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID107628574
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnnn1-c1cc(F)ccc1Br
InChIInChI=1S/C13H16BrFN4/c1-13(2,3)16-7-10-8-17-18-19(10)12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3
InChIKeyDYQLFNGMKUCWEZ-UHFFFAOYSA-N
XLogP3.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451783
N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451904
N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107623895
N-[[3-(2,6-difluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451253
N-[[3-(4-ethylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451133
N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451818
N-[[3-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451264
5-(chloromethyl)-1-(5-fluoro-2-methylphenyl)triazole
CID 107450868
1-[3-(4-bromo-2-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107451386
N-[[3-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451411
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
N-[[3-(2,4-difluorophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107446928

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 107628574) is N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cnnn1-c1cc(F)ccc1Br.
What is the InChIKey of N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is DYQLFNGMKUCWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-13(2,3)16-7-10-8-17-18-19(10)12-6-9(15)4-5-11(12)14/h4-6,8,16H,7H2,1-3H3.
What are the key properties of N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 327.20 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107628574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).