1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone

C18H15F6N3O2 — CID 102413493

IUPAC1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone
SMILESCN(C)CC1=CNc2c(cc(C(=O)C(F)(F)F)c3cccnc23)C1(O)C(F)(F)F
InChIInChI=1S/C18H15F6N3O2/c1-27(2)8-9-7-26-14-12(16(9,29)18(22,23)24)6-11(15(28)17(19,20)21)10-4-3-5-25-13(10)14/h3-7,26,29H,8H2,1-2H3
InChIKeyMNUZWTYXQGOPNY-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.60
Rot. Bonds3

About 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone

1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone (PubChem CID 102413493) has the molecular formula C18H15F6N3O2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone
PubChem CID102413493
Molecular FormulaC18H15F6N3O2
Molecular Weight419.33 g/mol
Exact Mass419.11
IUPAC Name1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone
SMILESCN(C)CC1=CNc2c(cc(C(=O)C(F)(F)F)c3cccnc23)C1(O)C(F)(F)F
InChIInChI=1S/C18H15F6N3O2/c1-27(2)8-9-7-26-14-12(16(9,29)18(22,23)24)6-11(15(28)17(19,20)21)10-4-3-5-25-13(10)14/h3-7,26,29H,8H2,1-2H3
InChIKeyMNUZWTYXQGOPNY-UHFFFAOYSA-N
XLogP3.60
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone (CID 102413493) is 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone is CN(C)CC1=CNc2c(cc(C(=O)C(F)(F)F)c3cccnc23)C1(O)C(F)(F)F.
What is the InChIKey of 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is MNUZWTYXQGOPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6N3O2/c1-27(2)8-9-7-26-14-12(16(9,29)18(22,23)24)6-11(15(28)17(19,20)21)10-4-3-5-25-13(10)14/h3-7,26,29H,8H2,1-2H3.
What are the key properties of 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone?
1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 419.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(dimethylamino)methyl]-7-hydroxy-7-(trifluoromethyl)-10H-1,10-phenanthrolin-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 102413493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).