2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H13BrFNS — CID 82686940

IUPAC2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccccc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H13BrFNS/c15-14-8-9-11(6-3-7-13(9)18-14)17-12-5-2-1-4-10(12)16/h1-2,4-5,8,11,17H,3,6-7H2
InChIKeyGXNJUVNFEVIQPR-UHFFFAOYSA-N
MW326.23 g/mol
LogP5.14
Rot. Bonds2

About 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686940) has the molecular formula C14H13BrFNS and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686940
Molecular FormulaC14H13BrFNS
Molecular Weight326.23 g/mol
Exact Mass324.99
IUPAC Name2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccccc1NC1CCCc2sc(Br)cc21
InChIInChI=1S/C14H13BrFNS/c15-14-8-9-11(6-3-7-13(9)18-14)17-12-5-2-1-4-10(12)16/h1-2,4-5,8,11,17H,3,6-7H2
InChIKeyGXNJUVNFEVIQPR-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.23
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686846
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-fluorobenzamide
CID 82687291
2-bromo-N-(2,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686930
2-bromo-N-(4-chloro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107631990
1-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
CID 82012741
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 82687533
2-bromo-N-(3-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687029
2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686874
2-N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
CID 82012374
2-bromo-N-(2-methyl-3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012325
2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686284
2-bromo-N-(4-bromo-3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107571973

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686940) is 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1ccccc1NC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is GXNJUVNFEVIQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNS/c15-14-8-9-11(6-3-7-13(9)18-14)17-12-5-2-1-4-10(12)16/h1-2,4-5,8,11,17H,3,6-7H2.
What are the key properties of 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 326.23 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).