N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine

C12H13F4NO2S — CID 66204552

IUPACN-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine
SMILESCCNC1(C(F)(F)F)CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H13F4NO2S/c1-2-17-11(12(14,15)16)5-6-20(18,19)10-4-3-8(13)7-9(10)11/h3-4,7,17H,2,5-6H2,1H3
InChIKeyJRDHWANYGAPZRN-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.37
Rot. Bonds2

About N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine

N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine (PubChem CID 66204552) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine.

Molecular Properties

Compound NameN-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine
PubChem CID66204552
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC NameN-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine
SMILESCCNC1(C(F)(F)F)CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H13F4NO2S/c1-2-17-11(12(14,15)16)5-6-20(18,19)10-4-3-8(13)7-9(10)11/h3-4,7,17H,2,5-6H2,1H3
InChIKeyJRDHWANYGAPZRN-UHFFFAOYSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-N-methyl-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine
CID 66204740
3'-(3,3-dimethyl-2-oxobutyl)-6-fluoro-1,1-dioxospiro[2,3-dihydrothiochromene-4,5'-imidazolidine]-2',4'-dione
CID 17411382
7-fluoro-4-(2-methylpentan-2-yl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 137434693
N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 63842929
(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
CID 104980580
4-tert-butyl-7-fluoro-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 118329340
4,4,6-trimethyl-2,3-dihydrothiochromene 1,1-dioxide
CID 70336746
6-fluoro-1,1-dioxo-N-(3-propoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82941544
1-(ethylamino)-5-fluoro-2,3-dihydroindene-1-carbonitrile
CID 116531183
2-(ethylamino)-2-(3-fluorophenyl)cyclohexan-1-one
CID 137332183
6-fluoro-N-(4-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440318
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]-2,2-dimethylpropanamide
CID 104925276

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine?
The IUPAC name of N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine (CID 66204552) is N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine.
What is the SMILES notation for N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine?
The canonical SMILES for N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine is CCNC1(C(F)(F)F)CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine?
The InChIKey is JRDHWANYGAPZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2S/c1-2-17-11(12(14,15)16)5-6-20(18,19)10-4-3-8(13)7-9(10)11/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine?
N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine has a molecular weight of 311.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-fluoro-1,1-dioxo-4-(trifluoromethyl)-2,3-dihydrothiochromen-4-amine is sourced from PubChem (CID 66204552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).