2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one

C18H13F3N2O3S — CID 146000949

IUPAC2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one
SMILESCN(Cc1ccccc1)c1cc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C18H13F3N2O3S/c1-22(10-11-5-3-2-4-6-11)16-9-15(24)13-7-12(18(19,20)21)8-14(23(25)26)17(13)27-16/h2-9H,10H2,1H3
InChIKeyINMJFUDWIZUNFQ-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.82
Rot. Bonds4

About 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one

2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one (PubChem CID 146000949) has the molecular formula C18H13F3N2O3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one
PubChem CID146000949
Molecular FormulaC18H13F3N2O3S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one
SMILESCN(Cc1ccccc1)c1cc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIInChI=1S/C18H13F3N2O3S/c1-22(10-11-5-3-2-4-6-11)16-9-15(24)13-7-12(18(19,20)21)8-14(23(25)26)17(13)27-16/h2-9H,10H2,1H3
InChIKeyINMJFUDWIZUNFQ-UHFFFAOYSA-N
XLogP4.82
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one?
The IUPAC name of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one (CID 146000949) is 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one.
What is the SMILES notation for 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one?
The canonical SMILES for 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one is CN(Cc1ccccc1)c1cc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1.
What is the InChIKey of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one?
The InChIKey is INMJFUDWIZUNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3S/c1-22(10-11-5-3-2-4-6-11)16-9-15(24)13-7-12(18(19,20)21)8-14(23(25)26)17(13)27-16/h2-9H,10H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one?
2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one has a molecular weight of 394.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-8-nitro-6-(trifluoromethyl)thiochromen-4-one is sourced from PubChem (CID 146000949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).