2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine

C9H5F3INS — CID 131343982

IUPAC2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine
SMILESNc1cccc2c(C(F)(F)F)c(I)sc12
InChIInChI=1S/C9H5F3INS/c10-9(11,12)6-4-2-1-3-5(14)7(4)15-8(6)13/h1-3H,14H2
InChIKeyCYGXPLRXOXYMKB-UHFFFAOYSA-N
MW343.11 g/mol
LogP4.11
Rot. Bonds

About 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine

2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine (PubChem CID 131343982) has the molecular formula C9H5F3INS and a molecular weight of 343.11 g/mol. Its IUPAC name is 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine.

Molecular Properties

Compound Name2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine
PubChem CID131343982
Molecular FormulaC9H5F3INS
Molecular Weight343.11 g/mol
Exact Mass342.91
IUPAC Name2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine
SMILESNc1cccc2c(C(F)(F)F)c(I)sc12
InChIInChI=1S/C9H5F3INS/c10-9(11,12)6-4-2-1-3-5(14)7(4)15-8(6)13/h1-3H,14H2
InChIKeyCYGXPLRXOXYMKB-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine?
The IUPAC name of 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine (CID 131343982) is 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine.
What is the SMILES notation for 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine?
The canonical SMILES for 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine is Nc1cccc2c(C(F)(F)F)c(I)sc12.
What is the InChIKey of 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine?
The InChIKey is CYGXPLRXOXYMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3INS/c10-9(11,12)6-4-2-1-3-5(14)7(4)15-8(6)13/h1-3H,14H2.
What are the key properties of 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine?
2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine has a molecular weight of 343.11 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(trifluoromethyl)-1-benzothiophen-7-amine is sourced from PubChem (CID 131343982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).