N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine

C15H13BrFNS — CID 107591731

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCc1cc(F)c(Br)cc1NC1CSc2ccccc21
InChIInChI=1S/C15H13BrFNS/c1-9-6-12(17)11(16)7-13(9)18-14-8-19-15-5-3-2-4-10(14)15/h2-7,14,18H,8H2,1H3
InChIKeyFVPRQARQVWGVLQ-UHFFFAOYSA-N
MW338.25 g/mol
LogP5.16
Rot. Bonds2

About N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine

N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 107591731) has the molecular formula C15H13BrFNS and a molecular weight of 338.25 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID107591731
Molecular FormulaC15H13BrFNS
Molecular Weight338.25 g/mol
Exact Mass336.99
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCc1cc(F)c(Br)cc1NC1CSc2ccccc21
InChIInChI=1S/C15H13BrFNS/c1-9-6-12(17)11(16)7-13(9)18-14-8-19-15-5-3-2-4-10(14)15/h2-7,14,18H,8H2,1H3
InChIKeyFVPRQARQVWGVLQ-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.25
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-bromo-4-fluoro-2-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107591425
N-(5-bromo-4-fluoro-2-methylphenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 107591170
N-(2,3,5,6-tetrafluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107644128
N-(2,6-dibromophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107597735
N-(4-fluoro-3-methoxyphenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 114838892
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107619047
N-(3,5-dichloro-4-fluorophenyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 107573009
N-(5-bromo-4-fluoro-2-methylphenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 107591738
N-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62815698
N-(3-bromo-2-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 107630252
1-N-(5-bromo-4-fluoro-2-methylphenyl)cyclobutane-1,3-diamine
CID 107591345
N-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 78993268

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 107591731) is N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine is Cc1cc(F)c(Br)cc1NC1CSc2ccccc21.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is FVPRQARQVWGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNS/c1-9-6-12(17)11(16)7-13(9)18-14-8-19-15-5-3-2-4-10(14)15/h2-7,14,18H,8H2,1H3.
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 338.25 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 107591731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).