3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine

C13H16F3NOS — CID 105356650

IUPAC3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2ccc(OC(F)(F)F)cc2C1NC
InChIInChI=1S/C13H16F3NOS/c1-3-11-12(17-2)10-6-9(18-13(14,15)16)5-4-8(10)7-19-11/h4-6,11-12,17H,3,7H2,1-2H3
InChIKeyPSQIVDBKYWCCIB-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.87
Rot. Bonds3

About 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine

3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 105356650) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID105356650
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCC1SCc2ccc(OC(F)(F)F)cc2C1NC
InChIInChI=1S/C13H16F3NOS/c1-3-11-12(17-2)10-6-9(18-13(14,15)16)5-4-8(10)7-19-11/h4-6,11-12,17H,3,7H2,1-2H3
InChIKeyPSQIVDBKYWCCIB-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-5,8-difluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356651
3-(4-methoxyphenyl)-7-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-ol
CID 59898297
8-chloro-3-ethyl-6-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356620
8-chloro-3-ethyl-5-fluoro-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102621993
N-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentan-1-amine
CID 64505434
(3-ethyl-1,4-dithian-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 115387502
7-methoxy-N-methyl-2-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 82960676
N-methyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]methanamine
CID 66025755
2-methyl-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58840067
N-methyl-5-(trifluoromethoxy)-1-benzothiophen-2-amine
CID 166850415
N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948942

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine (CID 105356650) is 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine is CCC1SCc2ccc(OC(F)(F)F)cc2C1NC.
What is the InChIKey of 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is PSQIVDBKYWCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-3-11-12(17-2)10-6-9(18-13(14,15)16)5-4-8(10)7-19-11/h4-6,11-12,17H,3,7H2,1-2H3.
What are the key properties of 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine?
3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 291.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-methyl-6-(trifluoromethoxy)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 105356650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).