N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine

C21H23F3N6 — CID 73295944

IUPACN,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine
SMILESCCN(CC)c1nc2c(c(-c3ccccc3)c1-c1nn[nH]n1)CC(C(F)(F)F)CC2
InChIInChI=1S/C21H23F3N6/c1-3-30(4-2)20-18(19-26-28-29-27-19)17(13-8-6-5-7-9-13)15-12-14(21(22,23)24)10-11-16(15)25-20/h5-9,14H,3-4,10-12H2,1-2H3,(H,26,27,28,29)
InChIKeyPWHTXLQCFPSBKD-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.44
Rot. Bonds5

About N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine

N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine (PubChem CID 73295944) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine
PubChem CID73295944
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine
SMILESCCN(CC)c1nc2c(c(-c3ccccc3)c1-c1nn[nH]n1)CC(C(F)(F)F)CC2
InChIInChI=1S/C21H23F3N6/c1-3-30(4-2)20-18(19-26-28-29-27-19)17(13-8-6-5-7-9-13)15-12-14(21(22,23)24)10-11-16(15)25-20/h5-9,14H,3-4,10-12H2,1-2H3,(H,26,27,28,29)
InChIKeyPWHTXLQCFPSBKD-UHFFFAOYSA-N
XLogP4.44
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine?
The IUPAC name of N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine (CID 73295944) is N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine.
What is the SMILES notation for N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine?
The canonical SMILES for N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine is CCN(CC)c1nc2c(c(-c3ccccc3)c1-c1nn[nH]n1)CC(C(F)(F)F)CC2.
What is the InChIKey of N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine?
The InChIKey is PWHTXLQCFPSBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-3-30(4-2)20-18(19-26-28-29-27-19)17(13-8-6-5-7-9-13)15-12-14(21(22,23)24)10-11-16(15)25-20/h5-9,14H,3-4,10-12H2,1-2H3,(H,26,27,28,29).
What are the key properties of N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine?
N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine has a molecular weight of 416.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-phenyl-3-(2H-tetrazol-5-yl)-6-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-amine is sourced from PubChem (CID 73295944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).