1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone

C16H17F3N2O — CID 2327126

IUPAC1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1cccc2c(C(=O)C(F)(F)F)ccc(N(C)C)c12
InChIInChI=1S/C16H17F3N2O/c1-20(2)12-7-5-6-10-11(15(22)16(17,18)19)8-9-13(14(10)12)21(3)4/h5-9H,1-4H3
InChIKeyRRWXLFYXEDMIRK-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.72
Rot. Bonds3

About 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone

1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone (PubChem CID 2327126) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone
PubChem CID2327126
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone
SMILESCN(C)c1cccc2c(C(=O)C(F)(F)F)ccc(N(C)C)c12
InChIInChI=1S/C16H17F3N2O/c1-20(2)12-7-5-6-10-11(15(22)16(17,18)19)8-9-13(14(10)12)21(3)4/h5-9H,1-4H3
InChIKeyRRWXLFYXEDMIRK-UHFFFAOYSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone (CID 2327126) is 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone is CN(C)c1cccc2c(C(=O)C(F)(F)F)ccc(N(C)C)c12.
What is the InChIKey of 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RRWXLFYXEDMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-20(2)12-7-5-6-10-11(15(22)16(17,18)19)8-9-13(14(10)12)21(3)4/h5-9H,1-4H3.
What are the key properties of 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone?
1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 310.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 2327126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).