(3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone

C12H9F2NOS — CID 79769272

IUPAC(3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C12H9F2NOS/c1-6-4-5-17-12(6)11(16)9-7(13)2-3-8(15)10(9)14/h2-5H,15H2,1H3
InChIKeyZQIQEOZIKRWVED-UHFFFAOYSA-N
MW253.27 g/mol
LogP3.15
Rot. Bonds2

About (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone

(3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone (PubChem CID 79769272) has the molecular formula C12H9F2NOS and a molecular weight of 253.27 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone
PubChem CID79769272
Molecular FormulaC12H9F2NOS
Molecular Weight253.27 g/mol
Exact Mass253.04
IUPAC Name(3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)c1c(F)ccc(N)c1F
InChIInChI=1S/C12H9F2NOS/c1-6-4-5-17-12(6)11(16)9-7(13)2-3-8(15)10(9)14/h2-5H,15H2,1H3
InChIKeyZQIQEOZIKRWVED-UHFFFAOYSA-N
XLogP3.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone (CID 79769272) is (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)c1c(F)ccc(N)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is ZQIQEOZIKRWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NOS/c1-6-4-5-17-12(6)11(16)9-7(13)2-3-8(15)10(9)14/h2-5H,15H2,1H3.
What are the key properties of (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone?
(3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 253.27 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 79769272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).