2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H19F3INS — CID 82011887

IUPAC2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)C1CCCC(NC2CCCc3sc(I)cc32)C1
InChIInChI=1S/C15H19F3INS/c16-15(17,18)9-3-1-4-10(7-9)20-12-5-2-6-13-11(12)8-14(19)21-13/h8-10,12,20H,1-7H2
InChIKeyLXCPVUQQQXZVKA-UHFFFAOYSA-N
MW429.29 g/mol
LogP5.44
Rot. Bonds2

About 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011887) has the molecular formula C15H19F3INS and a molecular weight of 429.29 g/mol. Its IUPAC name is 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011887
Molecular FormulaC15H19F3INS
Molecular Weight429.29 g/mol
Exact Mass429.02
IUPAC Name2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESFC(F)(F)C1CCCC(NC2CCCc3sc(I)cc32)C1
InChIInChI=1S/C15H19F3INS/c16-15(17,18)9-3-1-4-10(7-9)20-12-5-2-6-13-11(12)8-14(19)21-13/h8-10,12,20H,1-7H2
InChIKeyLXCPVUQQQXZVKA-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.29
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011887) is 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is FC(F)(F)C1CCCC(NC2CCCc3sc(I)cc32)C1.
What is the InChIKey of 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is LXCPVUQQQXZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3INS/c16-15(17,18)9-3-1-4-10(7-9)20-12-5-2-6-13-11(12)8-14(19)21-13/h8-10,12,20H,1-7H2.
What are the key properties of 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 429.29 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[3-(trifluoromethyl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).