N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine

C18H17F6N5 — CID 118720087

IUPACN-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)nn1
InChIInChI=1S/C18H17F6N5/c1-16(2,3)25-8-10-9-29(28-27-10)13-7-14(18(22,23)24)26-15-11(13)5-4-6-12(15)17(19,20)21/h4-7,9,25H,8H2,1-3H3
InChIKeyQEXOIKUJFDJQKP-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.74
Rot. Bonds3

About N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 118720087) has the molecular formula C18H17F6N5 and a molecular weight of 417.36 g/mol. Its IUPAC name is N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID118720087
Molecular FormulaC18H17F6N5
Molecular Weight417.36 g/mol
Exact Mass417.14
IUPAC NameN-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cn(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)nn1
InChIInChI=1S/C18H17F6N5/c1-16(2,3)25-8-10-9-29(28-27-10)13-7-14(18(22,23)24)26-15-11(13)5-4-6-12(15)17(19,20)21/h4-7,9,25H,8H2,1-3H3
InChIKeyQEXOIKUJFDJQKP-UHFFFAOYSA-N
XLogP4.74
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 118720087) is N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cn(-c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)nn1.
What is the InChIKey of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is QEXOIKUJFDJQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5/c1-16(2,3)25-8-10-9-29(28-27-10)13-7-14(18(22,23)24)26-15-11(13)5-4-6-12(15)17(19,20)21/h4-7,9,25H,8H2,1-3H3.
What are the key properties of N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 417.36 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2,8-bis(trifluoromethyl)quinolin-4-yl]triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 118720087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).