N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine

C12H12ClF3N4 — CID 107451236

IUPACN-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N4/c1-2-17-6-9-7-18-19-20(9)11-4-3-8(13)5-10(11)12(14,15)16/h3-5,7,17H,2,6H2,1H3
InChIKeyJOEJNPOCHAJEQF-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.05
Rot. Bonds4

About N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine

N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine (PubChem CID 107451236) has the molecular formula C12H12ClF3N4 and a molecular weight of 304.70 g/mol. Its IUPAC name is N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
PubChem CID107451236
Molecular FormulaC12H12ClF3N4
Molecular Weight304.70 g/mol
Exact Mass304.07
IUPAC NameN-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N4/c1-2-17-6-9-7-18-19-20(9)11-4-3-8(13)5-10(11)12(14,15)16/h3-5,7,17H,2,6H2,1H3
InChIKeyJOEJNPOCHAJEQF-UHFFFAOYSA-N
XLogP3.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]triazole
CID 13106125
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-propyl-1H-1,2,3-triazole
CID 11508088
[1-[2,4-Dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
CID 168283142
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-pentyl-1H-1,2,3-triazole
CID 11494077
4-butyl-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole
CID 11602498
1-(4-Chlorophenyl)-4-(difluoromethyl)triazole
CID 16074344
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-pentyl-1H-1,2,3-triazole
CID 11631687
1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-propyl-1H-1,2,3-triazole
CID 11659826
2-(1-(3-chlorophenyl)-1H-1,2,3-triazol-4-yl)-N-(3,4-difluorobenzyl)aniline
CID 44564651
8-chloro-6-(2-fluorophenyl)-4H-triazolo[1,5-a][1,4]benzodiazepine
CID 145974629
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]cyclohexanamine
CID 156015281
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1-phenylmethanamine
CID 156016850

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine (CID 107451236) is N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine is CCNCc1cnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is JOEJNPOCHAJEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4/c1-2-17-6-9-7-18-19-20(9)11-4-3-8(13)5-10(11)12(14,15)16/h3-5,7,17H,2,6H2,1H3.
What are the key properties of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 304.70 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 107451236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).