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

C13H14ClF3N4 — CID 107451238

IUPACN-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N4/c1-8(2)18-6-10-7-19-20-21(10)12-4-3-9(14)5-11(12)13(15,16)17/h3-5,7-8,18H,6H2,1-2H3
InChIKeyNJTHHMUYGQOPPH-UHFFFAOYSA-N
MW318.73 g/mol
LogP3.44
Rot. Bonds4

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

N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 107451238) has the molecular formula C13H14ClF3N4 and a molecular weight of 318.73 g/mol. Its IUPAC name is N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID107451238
Molecular FormulaC13H14ClF3N4
Molecular Weight318.73 g/mol
Exact Mass318.09
IUPAC NameN-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N4/c1-8(2)18-6-10-7-19-20-21(10)12-4-3-9(14)5-11(12)13(15,16)17/h3-5,7-8,18H,6H2,1-2H3
InChIKeyNJTHHMUYGQOPPH-UHFFFAOYSA-N
XLogP3.44
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-1-piperidin-4-ylmethanamine
CID 171352944
trans-(1R,2S)-N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-(3,4-difluorophenyl)cyclopropan-1-amine;hydrochloride
CID 177649261

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine (CID 107451238) is N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is NJTHHMUYGQOPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4/c1-8(2)18-6-10-7-19-20-21(10)12-4-3-9(14)5-11(12)13(15,16)17/h3-5,7-8,18H,6H2,1-2H3.
What are the key properties of N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine?
N-[[3-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 318.73 g/mol, XLogP of 3.44, 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]propan-2-amine is sourced from PubChem (CID 107451238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).