N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid

C16H19F3N4O2 — CID 86619776

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ncc[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4.C2HF3O2/c1-18(10-13-15-8-9-16-13)12-6-2-4-11-5-3-7-17-14(11)12;3-2(4,5)1(6)7/h3,5,7-9,12H,2,4,6,10H2,1H3,(H,15,16);(H,6,7)
InChIKeyIBVLXJOGCDXVPH-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.95
Rot. Bonds3

About N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid

N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid (PubChem CID 86619776) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid
PubChem CID86619776
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ncc[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4.C2HF3O2/c1-18(10-13-15-8-9-16-13)12-6-2-4-11-5-3-7-17-14(11)12;3-2(4,5)1(6)7/h3,5,7-9,12H,2,4,6,10H2,1H3,(H,15,16);(H,6,7)
InChIKeyIBVLXJOGCDXVPH-UHFFFAOYSA-N
XLogP2.95
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid (CID 86619776) is N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid is CN(Cc1ncc[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IBVLXJOGCDXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.C2HF3O2/c1-18(10-13-15-8-9-16-13)12-6-2-4-11-5-3-7-17-14(11)12;3-2(4,5)1(6)7/h3,5,7-9,12H,2,4,6,10H2,1H3,(H,15,16);(H,6,7).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid?
N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid has a molecular weight of 356.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86619776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).