6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine

C12H15ClFNS — CID 107898676

IUPAC6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cc(Cl)c(F)cc2CSC1C
InChIInChI=1S/C12H15ClFNS/c1-3-15-12-7(2)16-6-8-4-11(14)10(13)5-9(8)12/h4-5,7,12,15H,3,6H2,1-2H3
InChIKeyJDCJCQHZMDTVRD-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.77
Rot. Bonds2

About 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine

6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 107898676) has the molecular formula C12H15ClFNS and a molecular weight of 259.78 g/mol. Its IUPAC name is 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID107898676
Molecular FormulaC12H15ClFNS
Molecular Weight259.78 g/mol
Exact Mass259.06
IUPAC Name6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCNC1c2cc(Cl)c(F)cc2CSC1C
InChIInChI=1S/C12H15ClFNS/c1-3-15-12-7(2)16-6-8-4-11(14)10(13)5-9(8)12/h4-5,7,12,15H,3,6H2,1-2H3
InChIKeyJDCJCQHZMDTVRD-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-7-fluoro-3-propan-2-yl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 107898706
8-chloro-N-ethyl-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888098
5-chloro-N-ethyl-6-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 82716125
(4R)-6-chloro-7-fluoro-3,4-dihydro-1H-isothiochromen-4-ol
CID 107898639
6-fluoro-N,3-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82887464
7-chloro-N-ethyl-9-fluoro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 114863043
8-chloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82886388
N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine
CID 113318325
5,8-dichloro-3-methyl-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888876
N,3-diethyl-8-fluoro-6-methoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880088
N-ethyl-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888287
8,9-dichloro-N-ethyl-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 107311219

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine (CID 107898676) is 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is CCNC1c2cc(Cl)c(F)cc2CSC1C.
What is the InChIKey of 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is JDCJCQHZMDTVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNS/c1-3-15-12-7(2)16-6-8-4-11(14)10(13)5-9(8)12/h4-5,7,12,15H,3,6H2,1-2H3.
What are the key properties of 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine?
6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 259.78 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-7-fluoro-3-methyl-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 107898676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).