N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H12BrF2NS — CID 43775070

IUPACN-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESFc1cc(F)c(NC2CSCc3ccccc32)c(Br)c1
InChIInChI=1S/C15H12BrF2NS/c16-12-5-10(17)6-13(18)15(12)19-14-8-20-7-9-3-1-2-4-11(9)14/h1-6,14,19H,7-8H2
InChIKeyYSWUAQQUHWYQQL-UHFFFAOYSA-N
MW356.24 g/mol
LogP5.13
Rot. Bonds2

About N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 43775070) has the molecular formula C15H12BrF2NS and a molecular weight of 356.24 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID43775070
Molecular FormulaC15H12BrF2NS
Molecular Weight356.24 g/mol
Exact Mass354.98
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESFc1cc(F)c(NC2CSCc3ccccc32)c(Br)c1
InChIInChI=1S/C15H12BrF2NS/c16-12-5-10(17)6-13(18)15(12)19-14-8-20-7-9-3-1-2-4-11(9)14/h1-6,14,19H,7-8H2
InChIKeyYSWUAQQUHWYQQL-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.24
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43347570
2-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4,6-difluoroaniline
CID 43635249
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 82858219
N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237
N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43785695
N-(2-bromo-4,6-difluorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102772831
N-(4-methylsulfanylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759224
N-(3,4-dihydro-1H-isothiochromen-4-yl)oxan-4-amine
CID 43778576
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
N-[2-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 43759283
N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 60936497

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 43775070) is N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine is Fc1cc(F)c(NC2CSCc3ccccc32)c(Br)c1.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is YSWUAQQUHWYQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NS/c16-12-5-10(17)6-13(18)15(12)19-14-8-20-7-9-3-1-2-4-11(9)14/h1-6,14,19H,7-8H2.
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 356.24 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 43775070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).