N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H12BrCl2NS — CID 107787596

IUPACN-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1c(Br)ccc(NC2CCCc3sccc32)c1Cl
InChIInChI=1S/C14H12BrCl2NS/c15-9-4-5-11(14(17)13(9)16)18-10-2-1-3-12-8(10)6-7-19-12/h4-7,10,18H,1-3H2
InChIKeyAVMZZXDDWRJFFD-UHFFFAOYSA-N
MW377.13 g/mol
LogP6.31
Rot. Bonds2

About N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 107787596) has the molecular formula C14H12BrCl2NS and a molecular weight of 377.13 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID107787596
Molecular FormulaC14H12BrCl2NS
Molecular Weight377.13 g/mol
Exact Mass374.93
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1c(Br)ccc(NC2CCCc3sccc32)c1Cl
InChIInChI=1S/C14H12BrCl2NS/c15-9-4-5-11(14(17)13(9)16)18-10-2-1-3-12-8(10)6-7-19-12/h4-7,10,18H,1-3H2
InChIKeyAVMZZXDDWRJFFD-UHFFFAOYSA-N
XLogP6.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.13
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
N-[2-chloro-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63442256
N-(2-thiophen-2-ylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 63445389
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842452
4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
4-bromo-1-N,1-N-dimethyl-2-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 63450278
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146
5-bromo-N-(4-bromo-2,3-dichlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 107787981
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050
4-bromo-2,3-dichloro-N-cyclobutylaniline
CID 107787892
N-(4-bromo-5-fluoro-2-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 66112434

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 107787596) is N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Clc1c(Br)ccc(NC2CCCc3sccc32)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is AVMZZXDDWRJFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NS/c15-9-4-5-11(14(17)13(9)16)18-10-2-1-3-12-8(10)6-7-19-12/h4-7,10,18H,1-3H2.
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 377.13 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 107787596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).