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

C15H14BrClFNS — CID 82690319

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(Br)cc1CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C15H14BrClFNS/c16-10-4-5-12(18)9(6-10)8-19-13-2-1-3-14-11(13)7-15(17)20-14/h4-7,13,19H,1-3,8H2
InChIKeyVSWRLQIROGTFCJ-UHFFFAOYSA-N
MW374.71 g/mol
LogP5.47
Rot. Bonds3

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

N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690319) has the molecular formula C15H14BrClFNS and a molecular weight of 374.71 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690319
Molecular FormulaC15H14BrClFNS
Molecular Weight374.71 g/mol
Exact Mass372.97
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1ccc(Br)cc1CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C15H14BrClFNS/c16-10-4-5-12(18)9(6-10)8-19-13-2-1-3-14-11(13)7-15(17)20-14/h4-7,13,19H,1-3,8H2
InChIKeyVSWRLQIROGTFCJ-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.71
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686548
N-(4-bromo-2-ethylphenyl)-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690368
N-[(5-bromo-2-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208223
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690634
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-bromophenyl)cyclobutan-1-amine
CID 63455619
2-chloro-N-(2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686284
2-chloro-N-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686846
2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112668507
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-chloro-N-[(2-chlorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252564
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840429
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690319) is N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1ccc(Br)cc1CNC1CCCc2sc(Cl)cc21.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is VSWRLQIROGTFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNS/c16-10-4-5-12(18)9(6-10)8-19-13-2-1-3-14-11(13)7-15(17)20-14/h4-7,13,19H,1-3,8H2.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 374.71 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).