[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate

C20H18F3NO3S — CID 175980704

IUPAC[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2c(N(C)C)ccc3ccccc23)c1
InChIInChI=1S/C20H18F3NO3S/c1-13-8-11-18(27-28(25,26)20(21,22)23)16(12-13)19-15-7-5-4-6-14(15)9-10-17(19)24(2)3/h4-12H,1-3H3
InChIKeyHNEXCNFXNNBMCB-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.11
Rot. Bonds4

About [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate

[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate (PubChem CID 175980704) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate
PubChem CID175980704
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2c(N(C)C)ccc3ccccc23)c1
InChIInChI=1S/C20H18F3NO3S/c1-13-8-11-18(27-28(25,26)20(21,22)23)16(12-13)19-15-7-5-4-6-14(15)9-10-17(19)24(2)3/h4-12H,1-3H3
InChIKeyHNEXCNFXNNBMCB-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
[1-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 166048437
1-(2,3-dimethylnaphthalen-1-yl)-2,3-dimethylnaphthalene;methylboronic acid;[3-methyl-4-[2-methyl-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 123857487
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 101384021
(1-methoxy-6,6,9-trimethylbenzo[c]chromen-3-yl) trifluoromethanesulfonate
CID 165112761
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
[1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 138979887

Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate (CID 175980704) is [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2c(N(C)C)ccc3ccccc23)c1.
What is the InChIKey of [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate?
The InChIKey is HNEXCNFXNNBMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-13-8-11-18(27-28(25,26)20(21,22)23)16(12-13)19-15-7-5-4-6-14(15)9-10-17(19)24(2)3/h4-12H,1-3H3.
What are the key properties of [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate?
[2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate has a molecular weight of 409.43 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)naphthalen-1-yl]-4-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 175980704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).