2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C19H17F3N4O — CID 18548628

IUPAC2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CNCC(F)(F)F)cc3)nc3cccc1c32
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)11-23-10-12-4-6-13(7-5-12)17-25-15-3-1-2-14-16(15)26(17)9-8-24-18(14)27/h1-7,23H,8-11H2,(H,24,27)
InChIKeyKMFOLTSWYYKCHK-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.10
Rot. Bonds4

About 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548628) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548628
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CNCC(F)(F)F)cc3)nc3cccc1c32
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)11-23-10-12-4-6-13(7-5-12)17-25-15-3-1-2-14-16(15)26(17)9-8-24-18(14)27/h1-7,23H,8-11H2,(H,24,27)
InChIKeyKMFOLTSWYYKCHK-UHFFFAOYSA-N
XLogP3.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548628) is 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(CNCC(F)(F)F)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is KMFOLTSWYYKCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)11-23-10-12-4-6-13(7-5-12)17-25-15-3-1-2-14-16(15)26(17)9-8-24-18(14)27/h1-7,23H,8-11H2,(H,24,27).
What are the key properties of 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 374.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).