2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H16BrF2NS — CID 82686178

IUPAC2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)c1cc(F)ccc1F
InChIInChI=1S/C16H16BrF2NS/c1-9(11-7-10(18)5-6-13(11)19)20-14-3-2-4-15-12(14)8-16(17)21-15/h5-9,14,20H,2-4H2,1H3
InChIKeyFQXQHMMSNWVLMJ-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.52
Rot. Bonds3

About 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686178) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686178
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Br)cc21)c1cc(F)ccc1F
InChIInChI=1S/C16H16BrF2NS/c1-9(11-7-10(18)5-6-13(11)19)20-14-3-2-4-15-12(14)8-16(17)21-15/h5-9,14,20H,2-4H2,1H3
InChIKeyFQXQHMMSNWVLMJ-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-bromo-N-[(1R)-1-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82695855
N-[1-(2-fluorophenyl)ethyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690093
2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686758
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010853
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687127
2-bromo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82696788
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 82964579
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 82690696
2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686940
2-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82010979
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686630
2-chloro-N-[1-(2,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011620

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686178) is 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sc(Br)cc21)c1cc(F)ccc1F.
What is the InChIKey of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is FQXQHMMSNWVLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c1-9(11-7-10(18)5-6-13(11)19)20-14-3-2-4-15-12(14)8-16(17)21-15/h5-9,14,20H,2-4H2,1H3.
What are the key properties of 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 372.28 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2,5-difluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).