N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H19FINS — CID 82011927

IUPACN-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(CNC2CCCc3sc(I)cc32)cc(C)c1F
InChIInChI=1S/C17H19FINS/c1-10-6-12(7-11(2)17(10)18)9-20-14-4-3-5-15-13(14)8-16(19)21-15/h6-8,14,20H,3-5,9H2,1-2H3
InChIKeyDNDQZSSWSWDNBB-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.28
Rot. Bonds3

About N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011927) has the molecular formula C17H19FINS and a molecular weight of 415.32 g/mol. Its IUPAC name is N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011927
Molecular FormulaC17H19FINS
Molecular Weight415.32 g/mol
Exact Mass415.03
IUPAC NameN-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cc(CNC2CCCc3sc(I)cc32)cc(C)c1F
InChIInChI=1S/C17H19FINS/c1-10-6-12(7-11(2)17(10)18)9-20-14-4-3-5-15-13(14)8-16(19)21-15/h6-8,14,20H,3-5,9H2,1-2H3
InChIKeyDNDQZSSWSWDNBB-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 1817785
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-butyl-amine
CID 618552
Cyclohexanamine, N-ethyl-1-[2-thionaphthenyl]-
CID 612323
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-propyl-amine
CID 10038968
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-(3-methyl-but-2-enyl)-amine
CID 10266775
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-pentyl-amine
CID 10357514
N-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-N''-methyl-butane-1,4-diamine
CID 11723323
2-(4-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 1817787
2-Thenylamine, alpha-(m-fluorobenzyl)-N-isopropyl-, hydrochloride
CID 3062016
N-Ethyl-2-(4-fluorophenyl)-1-(thiophen-2-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 3062020
2-Thenylamine, alpha-(p-fluorobenzyl)-N-isopropyl-, hydrochloride
CID 3062022
2-Thenylamine, N-isopropyl-alpha-(m-methylbenzyl)-, hydrochloride
CID 3062028

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011927) is N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1cc(CNC2CCCc3sc(I)cc32)cc(C)c1F.
What is the InChIKey of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DNDQZSSWSWDNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FINS/c1-10-6-12(7-11(2)17(10)18)9-20-14-4-3-5-15-13(14)8-16(19)21-15/h6-8,14,20H,3-5,9H2,1-2H3.
What are the key properties of N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 415.32 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).