3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

C15H14BrClFNS — CID 11624973

IUPAC3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFc1cccc(Cl)c1Cc1sc2c(c1Br)CCNCC2
InChIInChI=1S/C15H14BrClFNS/c16-15-9-4-6-19-7-5-13(9)20-14(15)8-10-11(17)2-1-3-12(10)18/h1-3,19H,4-8H2
InChIKeyDENKBAIIKWLQEK-UHFFFAOYSA-N
MW374.71 g/mol
LogP4.58
Rot. Bonds2

About 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 11624973) has the molecular formula C15H14BrClFNS and a molecular weight of 374.71 g/mol. Its IUPAC name is 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID11624973
Molecular FormulaC15H14BrClFNS
Molecular Weight374.71 g/mol
Exact Mass372.97
IUPAC Name3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFc1cccc(Cl)c1Cc1sc2c(c1Br)CCNCC2
InChIInChI=1S/C15H14BrClFNS/c16-15-9-4-6-19-7-5-13(9)20-14(15)8-10-11(17)2-1-3-12(10)18/h1-3,19H,4-8H2
InChIKeyDENKBAIIKWLQEK-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.71
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine with MolForge

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Related Compounds

2-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
CID 11492888
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
CID 11702083
2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
CID 43486905
2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493191
N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493225
N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493277
N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
CID 43497860
N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 43497889
N-[(2-chloro-6-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
CID 43497932
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)methanamine
CID 54900023
N-[(5-bromothiophen-2-yl)methyl]-1-(2-chloro-4-fluorophenyl)ethanamine
CID 54900157
1-(4-Bromothiophen-2-yl)-3-(2-chloro-6-fluorophenyl)propan-2-amine
CID 55145225

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 11624973) is 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is Fc1cccc(Cl)c1Cc1sc2c(c1Br)CCNCC2.
What is the InChIKey of 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is DENKBAIIKWLQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNS/c16-15-9-4-6-19-7-5-13(9)20-14(15)8-10-11(17)2-1-3-12(10)18/h1-3,19H,4-8H2.
What are the key properties of 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 374.71 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 11624973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).