N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine

C12H12ClF3N4 — CID 66206285

IUPACN-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H12ClF3N4/c1-2-17-6-9-7-20(19-18-9)11-4-3-8(13)5-10(11)12(14,15)16/h3-5,7,17H,2,6H2,1H3
InChIKeyRWXFVMGRFIVNTB-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.05
Rot. Bonds4

About N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine

N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine (PubChem CID 66206285) has the molecular formula C12H12ClF3N4 and a molecular weight of 304.70 g/mol. Its IUPAC name is N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
PubChem CID66206285
Molecular FormulaC12H12ClF3N4
Molecular Weight304.70 g/mol
Exact Mass304.07
IUPAC NameN-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1
InChIInChI=1S/C12H12ClF3N4/c1-2-17-6-9-7-20(19-18-9)11-4-3-8(13)5-10(11)12(14,15)16/h3-5,7,17H,2,6H2,1H3
InChIKeyRWXFVMGRFIVNTB-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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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine (CID 66206285) is N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2ccc(Cl)cc2C(F)(F)F)nn1.
What is the InChIKey of N-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is RWXFVMGRFIVNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4/c1-2-17-6-9-7-20(19-18-9)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-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[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-[[1-[4-chloro-2-(trifluoromethyl)phenyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66206285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).