2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine

C9H6F2INS — CID 131030960

IUPAC2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine
SMILESNc1cc(I)c2cc(C(F)F)sc2c1
InChIInChI=1S/C9H6F2INS/c10-9(11)8-3-5-6(12)1-4(13)2-7(5)14-8/h1-3,9H,13H2
InChIKeyKJDWTBUFKNMHGX-UHFFFAOYSA-N
MW325.12 g/mol
LogP4.03
Rot. Bonds1

About 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine

2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine (PubChem CID 131030960) has the molecular formula C9H6F2INS and a molecular weight of 325.12 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine
PubChem CID131030960
Molecular FormulaC9H6F2INS
Molecular Weight325.12 g/mol
Exact Mass324.92
IUPAC Name2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine
SMILESNc1cc(I)c2cc(C(F)F)sc2c1
InChIInChI=1S/C9H6F2INS/c10-9(11)8-3-5-6(12)1-4(13)2-7(5)14-8/h1-3,9H,13H2
InChIKeyKJDWTBUFKNMHGX-UHFFFAOYSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 54.03
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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Related Compounds

4-bromo-2-(difluoromethyl)-6-methyl-1-benzothiophene
CID 131146346
3-(difluoromethyl)-2-iodo-1-benzothiophen-5-amine
CID 130961225
4-chloro-2-(difluoromethyl)-5-methyl-1-benzothiophene
CID 131075839
2-(difluoromethyl)-7-methyl-1-benzothiophen-5-amine
CID 130805372
6-(difluoromethyl)-3-iodo-1-benzothiophen-5-amine
CID 130839743
2-bromo-3-(difluoromethyl)-1-benzothiophen-6-amine
CID 131091577
2-(difluoromethyl)-5-iodo-1-benzothiophen-3-amine
CID 130884051
5-bromo-2-(difluoromethyl)-1-benzothiophene
CID 84710979
2-methyl-4-methylsulfanyl-1-benzothiophen-6-amine
CID 130816730
6-(difluoromethyl)-2,5-diiodopyridin-3-amine
CID 130100401
5-bromo-2-(difluoromethyl)-1-benzothiophene-6-thiol
CID 130898445
5-(difluoromethyl)-7-iodo-1-benzothiophen-2-amine
CID 130866163

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine?
The IUPAC name of 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine (CID 131030960) is 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine.
What is the SMILES notation for 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine?
The canonical SMILES for 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine is Nc1cc(I)c2cc(C(F)F)sc2c1.
What is the InChIKey of 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine?
The InChIKey is KJDWTBUFKNMHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2INS/c10-9(11)8-3-5-6(12)1-4(13)2-7(5)14-8/h1-3,9H,13H2.
What are the key properties of 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine?
2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine has a molecular weight of 325.12 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-iodo-1-benzothiophen-6-amine is sourced from PubChem (CID 131030960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).