N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H13FINS — CID 114258382

IUPACN-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cccc(NC2CCCc3sccc32)c1I
InChIInChI=1S/C14H13FINS/c15-10-3-1-5-12(14(10)16)17-11-4-2-6-13-9(11)7-8-18-13/h1,3,5,7-8,11,17H,2,4,6H2
InChIKeyASXFAKZUHQBNJH-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.98
Rot. Bonds2

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

N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 114258382) has the molecular formula C14H13FINS and a molecular weight of 373.23 g/mol. Its IUPAC name is N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID114258382
Molecular FormulaC14H13FINS
Molecular Weight373.23 g/mol
Exact Mass372.98
IUPAC NameN-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFc1cccc(NC2CCCc3sccc32)c1I
InChIInChI=1S/C14H13FINS/c15-10-3-1-5-12(14(10)16)17-11-4-2-6-13-9(11)7-8-18-13/h1,3,5,7-8,11,17H,2,4,6H2
InChIKeyASXFAKZUHQBNJH-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 114258382) is N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Fc1cccc(NC2CCCc3sccc32)c1I.
What is the InChIKey of N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is ASXFAKZUHQBNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FINS/c15-10-3-1-5-12(14(10)16)17-11-4-2-6-13-9(11)7-8-18-13/h1,3,5,7-8,11,17H,2,4,6H2.
What are the key properties of N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 373.23 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 114258382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).